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CHEMBRIDGE-ZINC00282073

 MMsINC code: MMs00600857
Type: Neutral
Formula: C12H12ClN2O2P
SMILES:   Clc1ccc(OP(=O)(Nc2ncccc2)C)cc1
InChI:   InChI=1/C12H12ClN2O2P/c1-18(16,15-12-4-2-3-9-14-12)17-11-7-5-10(13)6-8-11/h2-9H,1H3,(H,14,15,16)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=31.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.667 g/mol  logS: -2.36746  SlogP: 2.9786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837649  Sterimol/B1: 1.99783  Sterimol/B2: 2.94546  Sterimol/B3: 3.87894
  Sterimol/B4: 5.0222  Sterimol/L: 16.0023 
 
 Surface and Volume Properties
  Accessible surface: 484.936  Positive charged surface: 251.599  Negative charged surface: 233.337  Volume: 245.375
  Hydrophobic surface: 404.397  Hydrophilic surface: 80.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.