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NCID-ZINC01678073

 MMsINC code: MMs02312950
Type: Neutral
Formula: C10H13N2OPS
SMILES:   S=P(Oc1ccccc1)(N1CC1)N1CC1
InChI:   InChI=1/C10H13N2OPS/c15-14(11-6-7-11,12-8-9-12)13-10-4-2-1-3-5-10/h1-5H,6-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.267 g/mol  logS: -2.1556  SlogP: 1.9211  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.220293  Sterimol/B1: 2.53123  Sterimol/B2: 3.60984  Sterimol/B3: 4.46311
  Sterimol/B4: 6.02159  Sterimol/L: 12.2727 
 
 Surface and Volume Properties
  Accessible surface: 413.393  Positive charged surface: 210.84  Negative charged surface: 202.553  Volume: 217.75
  Hydrophobic surface: 353.757  Hydrophilic surface: 59.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.