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PUBCHEM-ZINC04238332

 MMsINC code: MMs03106013
Type: Neutral
Formula: C20H15ClN4O3
SMILES:   Clc1cc(Oc2nc3N(C(=O)C(=Nc3cn2)C)c2ccc(OC)cc2)ccc1
InChI:   InChI=1/C20H15ClN4O3/c1-12-19(26)25(14-6-8-15(27-2)9-7-14)18-17(23-12)11-22-20(24-18)28-16-5-3-4-13(21)10-16/h3-11H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.818 g/mol  logS: -6.29992  SlogP: 4.7016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819457  Sterimol/B1: 2.2173  Sterimol/B2: 3.92117  Sterimol/B3: 4.31203
  Sterimol/B4: 11.0838  Sterimol/L: 16.6352 
 
 Surface and Volume Properties
  Accessible surface: 646.329  Positive charged surface: 387.238  Negative charged surface: 259.091  Volume: 347.125
  Hydrophobic surface: 568.592  Hydrophilic surface: 77.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.