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PUBCHEM-ZINC00873631

 MMsINC code: MMs02740292
Type: Ionized
Formula: C10H9N2O2-
SMILES:   O=C([O-])Cc1nc2n(c1)C=CC=C2C
InChI:   InChI=1/C10H10N2O2/c1-7-3-2-4-12-6-8(5-9(13)14)11-10(7)12/h2-4,6H,5H2,1H3,(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=29.8099 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: 0.0448372  Sterimol/B1: 2.02688  Sterimol/B2: 2.93931  Sterimol/B3: 3.44557
  Sterimol/B4: 6.6063  Sterimol/L: 11.644 
 
 Surface and Volume Properties
  Accessible surface: 387.187  Positive charged surface: 199.425  Negative charged surface: 187.762  Volume: 177.5
  Hydrophobic surface: 270.385  Hydrophilic surface: 116.802
 
 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:


MMs02740291
PUBCHEM-ZINC00873631