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ALFAAESAR-ZINC01590428

 MMsINC code: MMs00021421
Type: Neutral
Formula: C12H13N2P
SMILES:   P(CCC#N)(CCC#N)c1ccccc1
InChI:   InChI=1/C12H13N2P/c13-8-4-10-15(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)=35.2064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.224 g/mol  logS: -1.59418  SlogP: 2.62117  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0919241  Sterimol/B1: 3.2492  Sterimol/B2: 3.43693  Sterimol/B3: 5.64691
  Sterimol/B4: 5.83431  Sterimol/L: 11.9398 
 
 Surface and Volume Properties
  Accessible surface: 451.405  Positive charged surface: 255.324  Negative charged surface: 196.081  Volume: 222.875
  Hydrophobic surface: 273.784  Hydrophilic surface: 177.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.