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MAYBRIDGE-ZINC00111807

 MMsINC code: MMs02133611
Type: Neutral
Formula: C14H10N4O
SMILES:   O(C)c1ccc(cc1)-c1n[nH]cc1C=C(C#N)C#N
InChI:   InChI=1/C14H10N4O/c1-19-13-4-2-11(3-5-13)14-12(9-17-18-14)6-10(7-15)8-16/h2-6,9H,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=75.0847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.261 g/mol  logS: -3.51019  SlogP: 2.51587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316878  Sterimol/B1: 2.59224  Sterimol/B2: 3.21143  Sterimol/B3: 5.10998
  Sterimol/B4: 5.58848  Sterimol/L: 14.6146 
 
 Surface and Volume Properties
  Accessible surface: 473.731  Positive charged surface: 267.665  Negative charged surface: 206.066  Volume: 240.5
  Hydrophobic surface: 240.953  Hydrophilic surface: 232.778
 
 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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Ions/Tautomers related molecules: no related molecules available.