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APOLLO-ZINC00065045

 MMsINC code: MMs00042296
Type: Ionized
Formula: C12H11N2O2-
SMILES:   O=C([O-])c1ccc(-n2nc(cc2C)C)cc1
InChI:   InChI=1/C12H12N2O2/c1-8-7-9(2)14(13-8)11-5-3-10(4-6-11)12(15)16/h3-7H,1-2H3,(H,15,16)/p-1

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Potential Energy
Epot(MMFF94)=50.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.232 g/mol  logS: -2.39542  SlogP: 0.85264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165194  Sterimol/B1: 2.20369  Sterimol/B2: 2.35769  Sterimol/B3: 2.6553
  Sterimol/B4: 6.42699  Sterimol/L: 13.8156 
 
 Surface and Volume Properties
  Accessible surface: 423.552  Positive charged surface: 212.589  Negative charged surface: 210.963  Volume: 207.5
  Hydrophobic surface: 318.787  Hydrophilic surface: 104.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00042295
APOLLO-ZINC00065045