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ASINEX-ZINC00367574

 MMsINC code: MMs00125038
Type: Neutral
Formula: C12H10N4O
SMILES:   O=C(Nc1n(ncc1C#N)-c1ccccc1)C
InChI:   InChI=1/C12H10N4O/c1-9(17)15-12-10(7-13)8-14-16(12)11-5-3-2-4-6-11/h2-6,8H,1H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=87.6534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.239 g/mol  logS: -2.41043  SlogP: 1.70238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124043  Sterimol/B1: 1.969  Sterimol/B2: 2.90557  Sterimol/B3: 3.74053
  Sterimol/B4: 8.26282  Sterimol/L: 12.8687 
 
 Surface and Volume Properties
  Accessible surface: 441.659  Positive charged surface: 243.981  Negative charged surface: 197.678  Volume: 215.75
  Hydrophobic surface: 313.855  Hydrophilic surface: 127.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.