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PUBCHEM-ZINC00873635

 MMsINC code: MMs02740294
Type: Ionized
Formula: C10H9N2O2-
SMILES:   O=C([O-])Cc1nc2n(C=C(C=C2)C)c1
InChI:   InChI=1/C10H10N2O2/c1-7-2-3-9-11-8(4-10(13)14)6-12(9)5-7/h2-3,5-6H,4H2,1H3,(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=29.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.194 g/mol  logS: -1.07691  SlogP: 0.06307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361389  Sterimol/B1: 2.78462  Sterimol/B2: 2.93584  Sterimol/B3: 3.45381
  Sterimol/B4: 5.28412  Sterimol/L: 12.1844 
 
 Surface and Volume Properties
  Accessible surface: 385.649  Positive charged surface: 196.331  Negative charged surface: 189.318  Volume: 176.375
  Hydrophobic surface: 265.345  Hydrophilic surface: 120.304
 
 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:


MMs02740293
PUBCHEM-ZINC00873635