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PUBCHEM-ZINC00389013

 MMsINC code: MMs02671254
Type: Neutral
Formula: C17H15ClN4O
SMILES:   Clc1cc(C2Nc3n(ncn3)C(C2)c2ccccc2)c(O)cc1
InChI:   InChI=1/C17H15ClN4O/c18-12-6-7-16(23)13(8-12)14-9-15(11-4-2-1-3-5-11)22-17(21-14)19-10-20-22/h1-8,10,14-15,23H,9H2,(H,19,20,21)/t14-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.787 g/mol  logS: -4.53434  SlogP: 3.9744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155961  Sterimol/B1: 2.25485  Sterimol/B2: 3.60025  Sterimol/B3: 4.84949
  Sterimol/B4: 7.75062  Sterimol/L: 14.1807 
 
 Surface and Volume Properties
  Accessible surface: 541.94  Positive charged surface: 292.867  Negative charged surface: 249.074  Volume: 294.25
  Hydrophobic surface: 409.626  Hydrophilic surface: 132.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.