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PHARMEK-ZINC01763784

 MMsINC code: MMs02621772
Type: Neutral
Formula: C19H23N7O5
SMILES:   O1C(CO)C(O)C(O)C1N/1c2ncnc(N)c2N\C\1=N\N=C\c1ccc(OCC)cc1
InChI:   InChI=1/C19H23N7O5/c1-2-30-11-5-3-10(4-6-11)7-23-25-19-24-13-16(20)21-9-22-17(13)26(19)18-15(29)14(28)12(8-27)31-18/h3-7,9,12,14-15,18,27-29H,2,8H2,1H3,(H,24,25)(H2,20,21,22)/b23-7+/t12-,14-,15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.437 g/mol  logS: -2.79091  SlogP: -0.4815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506434  Sterimol/B1: 3.88049  Sterimol/B2: 4.39796  Sterimol/B3: 5.31662
  Sterimol/B4: 6.73878  Sterimol/L: 18.6918 
 
 Surface and Volume Properties
  Accessible surface: 676.008  Positive charged surface: 509.405  Negative charged surface: 166.603  Volume: 378.625
  Hydrophobic surface: 321.845  Hydrophilic surface: 354.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.