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PUBCHEM-ZINC01018206

 MMsINC code: MMs02758196
Type: Neutral
Formula: C14H10ClN3O2
SMILES:   Clc1ncccc1NC(=O)Cc1noc2c1cccc2
InChI:   InChI=1/C14H10ClN3O2/c15-14-10(5-3-7-16-14)17-13(19)8-11-9-4-1-2-6-12(9)20-18-11/h1-7H,8H2,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.706 g/mol  logS: -3.8497  SlogP: 3.05737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127862  Sterimol/B1: 2.61487  Sterimol/B2: 3.15514  Sterimol/B3: 4.81742
  Sterimol/B4: 5.79972  Sterimol/L: 14.5045 
 
 Surface and Volume Properties
  Accessible surface: 494.141  Positive charged surface: 246.664  Negative charged surface: 243.616  Volume: 249.125
  Hydrophobic surface: 413.754  Hydrophilic surface: 80.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.