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NCID-ZINC01642034

 MMsINC code: MMs02283989
Type: Tautomer
Formula: C18H16ClN5
SMILES:   Clc1cc2c(nc(C)c(CCn3ccnc3)c2-n2ccnc2)cc1
InChI:   InChI=1/C18H16ClN5/c1-13-15(4-7-23-8-5-20-11-23)18(24-9-6-21-12-24)16-10-14(19)2-3-17(16)22-13/h2-3,5-6,8-12H,4,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.814 g/mol  logS: -3.67079  SlogP: 4.08789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614692  Sterimol/B1: 2.33206  Sterimol/B2: 3.41867  Sterimol/B3: 3.5952
  Sterimol/B4: 9.31899  Sterimol/L: 16.049 
 
 Surface and Volume Properties
  Accessible surface: 553.849  Positive charged surface: 334.935  Negative charged surface: 214.158  Volume: 312.5
  Hydrophobic surface: 474.668  Hydrophilic surface: 79.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02283988
NCID-ZINC01642034