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ENAMINE-ZINC03434978

 MMsINC code: MMs01440084
Type: Neutral
Formula: C12H12ClN3O2
SMILES:   Clc1cc(NC(=O)CCn2ccnc2)c(O)cc1
InChI:   InChI=1/C12H12ClN3O2/c13-9-1-2-11(17)10(7-9)15-12(18)3-5-16-6-4-14-8-16/h1-2,4,6-8,17H,3,5H2,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.7 g/mol  logS: -2.1338  SlogP: 2.5373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039841  Sterimol/B1: 2.96854  Sterimol/B2: 3.39001  Sterimol/B3: 4.69446
  Sterimol/B4: 4.71316  Sterimol/L: 15.5011 
 
 Surface and Volume Properties
  Accessible surface: 488.972  Positive charged surface: 298.88  Negative charged surface: 190.092  Volume: 233.75
  Hydrophobic surface: 366.352  Hydrophilic surface: 122.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.