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PUBCHEM-ZINC06116003

 MMsINC code: MMs03544887
Type: Neutral
Formula: C8H11N2OPS
SMILES:   S=P1(Oc2ccccc2)NCCN1
InChI:   InChI=1/C8H11N2OPS/c13-12(9-6-7-10-12)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,9,10,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.2212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.229 g/mol  logS: -1.8556  SlogP: 1.4827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760546  Sterimol/B1: 3.03258  Sterimol/B2: 3.35563  Sterimol/B3: 3.41876
  Sterimol/B4: 5.43133  Sterimol/L: 11.6707 
 
 Surface and Volume Properties
  Accessible surface: 389.148  Positive charged surface: 221.215  Negative charged surface: 167.933  Volume: 188.75
  Hydrophobic surface: 271.275  Hydrophilic surface: 117.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.