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IBS-ZINC05478601

MMsINC code: MMs01952087

Type: Neutral
Formula: C19H16ClN3O2
SMILES:   Clc1ccc(cc1)C1CC(=O)c2c(nc(nc2)NCc2occc2)C1
InChI:   InChI=1/C19H16ClN3O2/c20-14-5-3-12(4-6-14)13-8-17-16(18(24)9-13)11-22-19(23-17)21-10-15-2-1-7-25-15/h1-7,11,13H,8-10H2,(H,21,22,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=36.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.809 g/mol  logS: -5.16725  SlogP: 4.51417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489833  Sterimol/B1: 3.12257  Sterimol/B2: 3.26638  Sterimol/B3: 4.22829
  Sterimol/B4: 7.18555  Sterimol/L: 19.2859 
 
 Surface and Volume Properties
  Accessible surface: 603.756  Positive charged surface: 327.384  Negative charged surface: 276.371  Volume: 320.125
  Hydrophobic surface: 496.295  Hydrophilic surface: 107.461
 
 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.