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NCID-ZINC05542533

 MMsINC code: MMs02472696
Type: Neutral
Formula: C12H13ClN2O4
SMILES:   Clc1cc2nc([nH]c2cc1)C1OCC(O)C(O)C1O
InChI:   InChI=1/C12H13ClN2O4/c13-5-1-2-6-7(3-5)15-12(14-6)11-10(18)9(17)8(16)4-19-11/h1-3,8-11,16-18H,4H2,(H,14,15)/t8-,9-,10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.699 g/mol  logS: -2.02811  SlogP: 0.4658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100262  Sterimol/B1: 3.39487  Sterimol/B2: 3.78497  Sterimol/B3: 4.46309
  Sterimol/B4: 4.47842  Sterimol/L: 15.0823 
 
 Surface and Volume Properties
  Accessible surface: 479.863  Positive charged surface: 287.407  Negative charged surface: 192.456  Volume: 238.625
  Hydrophobic surface: 302.23  Hydrophilic surface: 177.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.