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NCID-ZINC01761521

MMsINC code: MMs02367548

Type: Neutral
Formula: C9H8N2O
SMILES:   O=C(CCC#N)c1ccncc1
InChI:   InChI=1/C9H8N2O/c10-5-1-2-9(12)8-3-6-11-7-4-8/h3-4,6-7H,1-2H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=22.6315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.176 g/mol  logS: -0.57286  SlogP: 1.56808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227589  Sterimol/B1: 2.37409  Sterimol/B2: 2.376  Sterimol/B3: 2.54941
  Sterimol/B4: 5.21518  Sterimol/L: 12.4559 
 
 Surface and Volume Properties
  Accessible surface: 352.718  Positive charged surface: 234.928  Negative charged surface: 117.791  Volume: 157.375
  Hydrophobic surface: 226.28  Hydrophilic surface: 126.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.