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ASINEX-ZINC02473010

 MMsINC code: MMs00272173
Type: Neutral
Formula: C12H11N3O
SMILES:   Oc1n(nc(c1)-c1ccccc1)CCC#N
InChI:   InChI=1/C12H11N3O/c13-7-4-8-15-12(16)9-11(14-15)10-5-2-1-3-6-10/h1-3,5-6,9,16H,4,8H2

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Potential Energy
Epot(MMFF94)=40.4299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.24 g/mol  logS: -2.31871  SlogP: 2.43578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296016  Sterimol/B1: 2.59066  Sterimol/B2: 2.91348  Sterimol/B3: 3.5217
  Sterimol/B4: 4.93163  Sterimol/L: 15.1115 
 
 Surface and Volume Properties
  Accessible surface: 444.573  Positive charged surface: 250.171  Negative charged surface: 194.402  Volume: 211.125
  Hydrophobic surface: 300.887  Hydrophilic surface: 143.686
 
 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.