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NCID-ZINC01602260

 MMsINC code: MMs02255127
Type: Neutral
Formula: C11H13N3O2
SMILES:   O=C1N(C2CCCCC2)C(=O)NC=C1C#N
InChI:   InChI=1/C11H13N3O2/c12-6-8-7-13-11(16)14(10(8)15)9-4-2-1-3-5-9/h7,9H,1-5H2,(H,13,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.05216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.244 g/mol  logS: -2.16516  SlogP: 1.27838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1475  Sterimol/B1: 3.13151  Sterimol/B2: 3.62313  Sterimol/B3: 3.62564
  Sterimol/B4: 5.00208  Sterimol/L: 13.0361 
 
 Surface and Volume Properties
  Accessible surface: 405.628  Positive charged surface: 258.135  Negative charged surface: 147.492  Volume: 204
  Hydrophobic surface: 240.889  Hydrophilic surface: 164.739
 
 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.