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COMGENEX-ZINC06668970

 MMsINC code: MMs01177145
Type: Tautomer
Formula: C19H18N4O3
SMILES:   O1c2cc(ccc2OC1)CN(C(=O)c1ccncc1)Cc1nccn1C
InChI:   InChI=1/C19H18N4O3/c1-22-9-8-21-18(22)12-23(19(24)15-4-6-20-7-5-15)11-14-2-3-16-17(10-14)26-13-25-16/h2-10H,11-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.378 g/mol  logS: -1.98783  SlogP: 3.2784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168396  Sterimol/B1: 2.46732  Sterimol/B2: 3.1596  Sterimol/B3: 5.29542
  Sterimol/B4: 8.14536  Sterimol/L: 15.647 
 
 Surface and Volume Properties
  Accessible surface: 556.588  Positive charged surface: 420.915  Negative charged surface: 135.672  Volume: 325.625
  Hydrophobic surface: 430.223  Hydrophilic surface: 126.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs01177144
COMGENEX-ZINC06668970