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IBS-ZINC02347429

 MMsINC code: MMs01839277
Type: Neutral
Formula: C13H12ClN5
SMILES:   Clc1ccc(cc1)-c1c2n(nc1)C(NN)=CC(=N2)C
InChI:   InChI=1/C13H12ClN5/c1-8-6-12(18-15)19-13(17-8)11(7-16-19)9-2-4-10(14)5-3-9/h2-7,18H,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.727 g/mol  logS: -4.09732  SlogP: 2.5712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426903  Sterimol/B1: 2.02359  Sterimol/B2: 2.55064  Sterimol/B3: 3.50225
  Sterimol/B4: 7.71676  Sterimol/L: 15.5379 
 
 Surface and Volume Properties
  Accessible surface: 493.337  Positive charged surface: 277.533  Negative charged surface: 215.804  Volume: 248.375
  Hydrophobic surface: 376.267  Hydrophilic surface: 117.07
 
 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.