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CHEMBRIDGE-ZINC00132702

 MMsINC code: MMs00590421
Type: Neutral
Formula: C10H8N2O
SMILES:   O=C(N)\C(=C\c1ccccc1)\C#N
InChI:   InChI=1/C10H8N2O/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-6H,(H2,12,13)/b9-6+

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Potential Energy
Epot(MMFF94)=42.1458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.187 g/mol  logS: -2.52978  SlogP: 1.07888  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0234354  Sterimol/B1: 2.50886  Sterimol/B2: 2.89119  Sterimol/B3: 3.74246
  Sterimol/B4: 4.31892  Sterimol/L: 12.1622 
 
 Surface and Volume Properties
  Accessible surface: 367.383  Positive charged surface: 192.442  Negative charged surface: 174.941  Volume: 168.875
  Hydrophobic surface: 208.172  Hydrophilic surface: 159.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.