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ENAMINE-ZINC03888358

 MMsINC code: MMs01529370
Type: Neutral
Formula: C10H8N2O2
SMILES:   OC(=O)c1n(cnc1)-c1ccccc1
InChI:   InChI=1/C10H8N2O2/c13-10(14)9-6-11-7-12(9)8-4-2-1-3-5-8/h1-7H,(H,13,14)

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Potential Energy
Epot(MMFF94)=38.7417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.186 g/mol  logS: -1.82929  SlogP: 1.5705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923067  Sterimol/B1: 2.74075  Sterimol/B2: 2.84564  Sterimol/B3: 4.17072
  Sterimol/B4: 4.46397  Sterimol/L: 11.2919 
 
 Surface and Volume Properties
  Accessible surface: 369.305  Positive charged surface: 226.62  Negative charged surface: 142.686  Volume: 171.875
  Hydrophobic surface: 261.601  Hydrophilic surface: 107.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01529371
ENAMINE-ZINC03888358