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IBS-ZINC05150068

 MMsINC code: MMs01924615
Type: Neutral
Formula: C17H15ClN4O3
SMILES:   Clc1ccc(cc1)-c1c[nH]nc1-c1ccc(OCC(=O)NN)cc1O
InChI:   InChI=1/C17H15ClN4O3/c18-11-3-1-10(2-4-11)14-8-20-22-17(14)13-6-5-12(7-15(13)23)25-9-16(24)21-19/h1-8,23H,9,19H2,(H,20,22)(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.785 g/mol  logS: -5.32369  SlogP: 2.4714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634213  Sterimol/B1: 2.39924  Sterimol/B2: 4.75024  Sterimol/B3: 5.3195
  Sterimol/B4: 7.40981  Sterimol/L: 16.4354 
 
 Surface and Volume Properties
  Accessible surface: 595.88  Positive charged surface: 331.622  Negative charged surface: 264.258  Volume: 313.125
  Hydrophobic surface: 327.771  Hydrophilic surface: 268.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.