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NCID-ZINC01270015

 MMsINC code: MMs02218468
Type: Neutral
Formula: C11H9N3O
SMILES:   O=C1NC2=C(CCCC2)C(C#N)=C1C#N
InChI:   InChI=1/C11H9N3O/c12-5-8-7-3-1-2-4-10(7)14-11(15)9(8)6-13/h1-4H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.213 g/mol  logS: -2.40232  SlogP: 1.28807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614761  Sterimol/B1: 2.55001  Sterimol/B2: 3.34238  Sterimol/B3: 4.22173
  Sterimol/B4: 5.19039  Sterimol/L: 12.0128 
 
 Surface and Volume Properties
  Accessible surface: 379.508  Positive charged surface: 215.714  Negative charged surface: 163.794  Volume: 186.75
  Hydrophobic surface: 181.38  Hydrophilic surface: 198.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.