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CHEMBRIDGE-ZINC00436147

 MMsINC code: MMs00614411
Type: Neutral
Formula: C14H10N4O2
SMILES:   O=C(N)\C(=C/c1ccc(cc1)\C=C(\C(=O)N)/C#N)\C#N
InChI:   InChI=1/C14H10N4O2/c15-7-11(13(17)19)5-9-1-2-10(4-3-9)6-12(8-16)14(18)20/h1-6H,(H2,17,19)(H2,18,20)/b11-5-,12-6+

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Potential Energy
Epot(MMFF94)=71.7559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.26 g/mol  logS: -3.67468  SlogP: 0.471168  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0264181  Sterimol/B1: 2.097  Sterimol/B2: 3.31971  Sterimol/B3: 3.50091
  Sterimol/B4: 4.78772  Sterimol/L: 16.3136 
 
 Surface and Volume Properties
  Accessible surface: 485.311  Positive charged surface: 260.546  Negative charged surface: 224.765  Volume: 243.75
  Hydrophobic surface: 171.985  Hydrophilic surface: 313.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.