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CHEMBRIDGE-ZINC00551279

MMsINC code: MMs00631966

Type: Neutral
Formula: C16H13Cl2N3O
SMILES:   Clc1cc(NC(=O)N2N=CCC2c2ccccc2)ccc1Cl
InChI:   InChI=1/C16H13Cl2N3O/c17-13-7-6-12(10-14(13)18)20-16(22)21-15(8-9-19-21)11-4-2-1-3-5-11/h1-7,9-10,15H,8H2,(H,20,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.4745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.206 g/mol  logS: -4.82868  SlogP: 5.0536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834988  Sterimol/B1: 2.42454  Sterimol/B2: 3.37029  Sterimol/B3: 4.30082
  Sterimol/B4: 8.13331  Sterimol/L: 14.5318 
 
 Surface and Volume Properties
  Accessible surface: 548.966  Positive charged surface: 269.151  Negative charged surface: 279.815  Volume: 293.25
  Hydrophobic surface: 477.748  Hydrophilic surface: 71.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.