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PUBCHEM-ZINC02169099

 MMsINC code: MMs02879648
Type: Neutral
Formula: C12H13N2OP
SMILES:   P(=O)(CCC#N)(CCC#N)c1ccccc1
InChI:   InChI=1/C12H13N2OP/c13-8-4-10-16(15,11-5-9-14)12-6-2-1-3-7-12/h1-3,6-7H,4-5,10-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.223 g/mol  logS: -1.4447  SlogP: 1.43217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156374  Sterimol/B1: 3.25252  Sterimol/B2: 3.77821  Sterimol/B3: 3.94702
  Sterimol/B4: 7.867  Sterimol/L: 12.9198 
 
 Surface and Volume Properties
  Accessible surface: 460.653  Positive charged surface: 254.59  Negative charged surface: 206.063  Volume: 231.125
  Hydrophobic surface: 275.262  Hydrophilic surface: 185.391
 
 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.