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NCID-ZINC01865665

 MMsINC code: MMs02375014
Type: Neutral
Formula: C12H9ClN2O2
SMILES:   Clc1cc2c(noc2-c2c(noc2C)C)cc1
InChI:   InChI=1/C12H9ClN2O2/c1-6-11(7(2)16-14-6)12-9-5-8(13)3-4-10(9)15-17-12/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.669 g/mol  logS: -4.28051  SlogP: 3.75304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104686  Sterimol/B1: 2.29429  Sterimol/B2: 2.47612  Sterimol/B3: 4.52875
  Sterimol/B4: 6.72959  Sterimol/L: 11.6741 
 
 Surface and Volume Properties
  Accessible surface: 427.893  Positive charged surface: 174.001  Negative charged surface: 250.852  Volume: 215.375
  Hydrophobic surface: 365.447  Hydrophilic surface: 62.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.