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PUBCHEM-ZINC05117683

 MMsINC code: MMs03205245
Type: Tautomer
Formula: C10H4N2O3
SMILES:   OC1=C(C#N)C(=O)c2c(cncc2)C1=O
InChI:   InChI=1/C10H4N2O3/c11-3-6-8(13)5-1-2-12-4-7(5)10(15)9(6)14/h1-2,4,14H

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Potential Energy
Epot(MMFF94)=43.1392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.153 g/mol  logS: -1.45226  SlogP: 0.796284  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.67852e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0987  Sterimol/B3: 2.99337
  Sterimol/B4: 5.80305  Sterimol/L: 11.5683 
 
 Surface and Volume Properties
  Accessible surface: 348.758  Positive charged surface: 193.559  Negative charged surface: 155.199  Volume: 166.625
  Hydrophobic surface: 148.963  Hydrophilic surface: 199.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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:


MMs03205244
PUBCHEM-ZINC05117683