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PUBCHEM-ZINC06116000

 MMsINC code: MMs03544884
Type: Neutral
Formula: C9H13N2O2P
SMILES:   P1(Oc2ccccc2)(=O)NCCCN1
InChI:   InChI=1/C9H13N2O2P/c12-14(10-7-4-8-11-14)13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-23.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.189 g/mol  logS: -0.80409  SlogP: 0.6862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107656  Sterimol/B1: 3.14001  Sterimol/B2: 3.33603  Sterimol/B3: 3.55417
  Sterimol/B4: 4.33885  Sterimol/L: 12.1907 
 
 Surface and Volume Properties
  Accessible surface: 397.984  Positive charged surface: 257.921  Negative charged surface: 140.063  Volume: 193
  Hydrophobic surface: 320.796  Hydrophilic surface: 77.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.