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MAYBRIDGE-ZINC00159250

 MMsINC code: MMs02143754
Type: Neutral
Formula: C17H13ClN4O2
SMILES:   Clc1ccc(N2N=C(n3c4c(nc23)cccc4)C(OCC)=O)cc1
InChI:   InChI=1/C17H13ClN4O2/c1-2-24-16(23)15-20-22(12-9-7-11(18)8-10-12)17-19-13-5-3-4-6-14(13)21(15)17/h3-10H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.77 g/mol  logS: -6.02717  SlogP: 3.5661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00787775  Sterimol/B1: 1.969  Sterimol/B2: 2.3773  Sterimol/B3: 2.38022
  Sterimol/B4: 11.4906  Sterimol/L: 15.6549 
 
 Surface and Volume Properties
  Accessible surface: 580.312  Positive charged surface: 301.808  Negative charged surface: 278.504  Volume: 304.75
  Hydrophobic surface: 472.703  Hydrophilic surface: 107.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.