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NCID-ZINC05496491

 MMsINC code: MMs02467871
Type: Neutral
Formula: C19H22N4O5
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H22N4O5/c24-10-14-16(25)17(26)18(28-14)23-8-6-15(22-19(23)27)20-7-5-11-9-21-13-4-2-1-3-12(11)13/h1-4,6,8-9,14,16-18,21,24-26H,5,7,10H2,(H,20,22,27)/t14-,16+,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.408 g/mol  logS: -2.08569  SlogP: 0.08677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506887  Sterimol/B1: 2.29478  Sterimol/B2: 2.56394  Sterimol/B3: 5.23068
  Sterimol/B4: 6.4097  Sterimol/L: 19.3048 
 
 Surface and Volume Properties
  Accessible surface: 655.884  Positive charged surface: 431.967  Negative charged surface: 219.197  Volume: 351.125
  Hydrophobic surface: 398.434  Hydrophilic surface: 257.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.