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NCID-ZINC01664485

 MMsINC code: MMs02300713
Type: Neutral
Formula: C7H10NO2P
SMILES:   P(O)(=O)(CN)c1ccccc1
InChI:   InChI=1/C7H10NO2P/c8-6-11(9,10)7-4-2-1-3-5-7/h1-5H,6,8H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.136 g/mol  logS: -0.23236  SlogP: -0.5717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102113  Sterimol/B1: 2.57096  Sterimol/B2: 3.58555  Sterimol/B3: 3.64916
  Sterimol/B4: 3.90768  Sterimol/L: 11.4047 
 
 Surface and Volume Properties
  Accessible surface: 354.378  Positive charged surface: 199.559  Negative charged surface: 154.819  Volume: 156.625
  Hydrophobic surface: 220.164  Hydrophilic surface: 134.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.