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ENAMINE-ZINC03564406

 MMsINC code: MMs01510627
Type: Neutral
Formula: C9H5ClN2O4
SMILES:   Clc1cc([N+](=O)[O-])c(cc1)C(OCC#N)=O
InChI:   InChI=1/C9H5ClN2O4/c10-6-1-2-7(8(5-6)12(14)15)9(13)16-4-3-11/h1-2,5H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.602 g/mol  logS: -3.6685  SlogP: 1.92858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191386  Sterimol/B1: 2.52828  Sterimol/B2: 2.54833  Sterimol/B3: 2.67914
  Sterimol/B4: 6.73341  Sterimol/L: 13.7397 
 
 Surface and Volume Properties
  Accessible surface: 419.587  Positive charged surface: 164.336  Negative charged surface: 255.251  Volume: 189.875
  Hydrophobic surface: 222.754  Hydrophilic surface: 196.833
 
 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.