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ENAMINE-ZINC03525568

 MMsINC code: MMs01491436
Type: Neutral
Formula: C15H13Cl2N3O2
SMILES:   Clc1cc(Cl)cc(C(NNC(=O)c2ccc(N)cc2)=C)c1O
InChI:   InChI=1/C15H13Cl2N3O2/c1-8(12-6-10(16)7-13(17)14(12)21)19-20-15(22)9-2-4-11(18)5-3-9/h2-7,19,21H,1,18H2,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.194 g/mol  logS: -4.38549  SlogP: 3.1865  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0346953  Sterimol/B1: 2.23328  Sterimol/B2: 2.99115  Sterimol/B3: 4.52576
  Sterimol/B4: 6.45298  Sterimol/L: 17.4204 
 
 Surface and Volume Properties
  Accessible surface: 564.296  Positive charged surface: 250.998  Negative charged surface: 313.298  Volume: 290.625
  Hydrophobic surface: 377.071  Hydrophilic surface: 187.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.