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ASINEX-ZINC00469952

 MMsINC code: MMs00136336
Type: Neutral
Formula: C14H10N4O
SMILES:   O=C1n2ncc(c2NC(=C1)Cc1ccccc1)C#N
InChI:   InChI=1/C14H10N4O/c15-8-11-9-16-18-13(19)7-12(17-14(11)18)6-10-4-2-1-3-5-10/h1-5,7,9,17H,6H2

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Potential Energy
Epot(MMFF94)=81.5285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.261 g/mol  logS: -3.11047  SlogP: 1.94705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122392  Sterimol/B1: 2.16744  Sterimol/B2: 4.59647  Sterimol/B3: 4.99449
  Sterimol/B4: 5.80508  Sterimol/L: 12.9711 
 
 Surface and Volume Properties
  Accessible surface: 463.677  Positive charged surface: 245.236  Negative charged surface: 218.441  Volume: 233.25
  Hydrophobic surface: 307.148  Hydrophilic surface: 156.529
 
 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.