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OAKWOOD-ZINC04294541

 MMsINC code: MMs02552185
Type: Ionized
Formula: C15H12N3O2-
SMILES:   O=C([O-])c1c2c(nc(c1)C)n(nc2C)-c1ccccc1
InChI:   InChI=1/C15H13N3O2/c1-9-8-12(15(19)20)13-10(2)17-18(14(13)16-9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.28 g/mol  logS: -4.22102  SlogP: 1.40084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136077  Sterimol/B1: 1.969  Sterimol/B2: 2.37709  Sterimol/B3: 2.55426
  Sterimol/B4: 9.14327  Sterimol/L: 14.2893 
 
 Surface and Volume Properties
  Accessible surface: 481.731  Positive charged surface: 251.47  Negative charged surface: 225.052  Volume: 249.75
  Hydrophobic surface: 396.062  Hydrophilic surface: 85.669
 
 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:


MMs02552184
OAKWOOD-ZINC04294541