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NCID-ZINC05395599

 MMsINC code: MMs02458894
Type: Neutral
Formula: C18H22N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2nc(nc(NCCc3ccccc3)c2nc1)N
InChI:   InChI=1/C18H22N6O4/c19-18-22-15(20-7-6-10-4-2-1-3-5-10)12-16(23-18)24(9-21-12)17-14(27)13(26)11(8-25)28-17/h1-5,9,11,13-14,17,25-27H,6-8H2,(H3,19,20,22,23)/t11-,13+,14+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.412 g/mol  logS: -3.19025  SlogP: -0.22993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407516  Sterimol/B1: 3.59431  Sterimol/B2: 3.77085  Sterimol/B3: 4.53808
  Sterimol/B4: 5.8485  Sterimol/L: 19.6005 
 
 Surface and Volume Properties
  Accessible surface: 663.207  Positive charged surface: 473.448  Negative charged surface: 189.759  Volume: 348.125
  Hydrophobic surface: 367.566  Hydrophilic surface: 295.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs02458895
NCID-ZINC05395599