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ENAMINE-ZINC04485254

 MMsINC code: MMs01541495
Type: Neutral
Formula: C15H10Cl2N2O2
SMILES:   Clc1cc(ccc1Cl)COC(=O)c1nc2n(c1)C=CC=C2
InChI:   InChI=1/C15H10Cl2N2O2/c16-11-5-4-10(7-12(11)17)9-21-15(20)13-8-19-6-2-1-3-14(19)18-13/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.163 g/mol  logS: -4.38685  SlogP: 4.3108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534828  Sterimol/B1: 2.58442  Sterimol/B2: 3.67467  Sterimol/B3: 4.68012
  Sterimol/B4: 6.32745  Sterimol/L: 17.1319 
 
 Surface and Volume Properties
  Accessible surface: 545.286  Positive charged surface: 231.773  Negative charged surface: 313.513  Volume: 272.75
  Hydrophobic surface: 461.757  Hydrophilic surface: 83.529
 
 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.