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CHEMDIV-ZINC06857882

 MMsINC code: MMs01047494
Type: Ionized
Formula: C17H16N3O2-
SMILES:   O=C([O-])c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)CC
InChI:   InChI=1/C17H17N3O2/c1-4-12-5-7-13(8-6-12)20-16-15(11(3)19-20)14(17(21)22)9-10(2)18-16/h5-9H,4H2,1-3H3,(H,21,22)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.334 g/mol  logS: -5.21016  SlogP: 1.96321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249037  Sterimol/B1: 2.08515  Sterimol/B2: 3.45728  Sterimol/B3: 5.36516
  Sterimol/B4: 5.78849  Sterimol/L: 16.4809 
 
 Surface and Volume Properties
  Accessible surface: 537.848  Positive charged surface: 305.395  Negative charged surface: 227.015  Volume: 286.625
  Hydrophobic surface: 430.556  Hydrophilic surface: 107.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs01047493
CHEMDIV-ZINC06857882