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ENAMINE-ZINC03194998

 MMsINC code: MMs01302627
Type: Neutral
Formula: C5H9N2O2P
SMILES:   P(O)(=O)(C)c1nccn1C
InChI:   InChI=1/C5H9N2O2P/c1-7-4-3-6-5(7)10(2,8)9/h3-4H,1-2H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.2899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.113 g/mol  logS: 0.06453  SlogP: -0.7654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887423  Sterimol/B1: 2.03594  Sterimol/B2: 2.97641  Sterimol/B3: 3.12008
  Sterimol/B4: 6.05948  Sterimol/L: 10.095 
 
 Surface and Volume Properties
  Accessible surface: 337.008  Positive charged surface: 229.403  Negative charged surface: 107.605  Volume: 141.875
  Hydrophobic surface: 209.507  Hydrophilic surface: 127.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.