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CHEMBRIDGE-ZINC00441877

 MMsINC code: MMs00616300
Type: Neutral
Formula: C15H10ClN3O3
SMILES:   Clc1ccc(cc1)Cc1onc(n1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H10ClN3O3/c16-12-5-1-10(2-6-12)9-14-17-15(18-22-14)11-3-7-13(8-4-11)19(20)21/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.716 g/mol  logS: -6.51118  SlogP: 3.88897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735264  Sterimol/B1: 3.17994  Sterimol/B2: 3.98017  Sterimol/B3: 4.28398
  Sterimol/B4: 5.32937  Sterimol/L: 16.8352 
 
 Surface and Volume Properties
  Accessible surface: 534.273  Positive charged surface: 217.589  Negative charged surface: 316.684  Volume: 267.875
  Hydrophobic surface: 407.678  Hydrophilic surface: 126.595
 
 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.