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CHEMDIV-ZINC03866119

 MMsINC code: MMs00916978
Type: Neutral
Formula: C19H14ClN3O
SMILES:   Clc1cc(-n2cc(c3c2NC=NC3=O)-c2ccccc2)ccc1C
InChI:   InChI=1/C19H14ClN3O/c1-12-7-8-14(9-16(12)20)23-10-15(13-5-3-2-4-6-13)17-18(23)21-11-22-19(17)24/h2-11H,1H3,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.794 g/mol  logS: -5.88122  SlogP: 4.70012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570299  Sterimol/B1: 3.01044  Sterimol/B2: 3.07089  Sterimol/B3: 4.10437
  Sterimol/B4: 7.55425  Sterimol/L: 16.1995 
 
 Surface and Volume Properties
  Accessible surface: 562.158  Positive charged surface: 288.197  Negative charged surface: 273.96  Volume: 309.375
  Hydrophobic surface: 450.332  Hydrophilic surface: 111.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.