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NCID-ZINC05182879

 MMsINC code: MMs02446829
Type: Neutral
Formula: C14H10ClNO2
SMILES:   Clc1cc([N+](=O)[O-])ccc1\C=C/c1ccccc1
InChI:   InChI=1/C14H10ClNO2/c15-14-10-13(16(17)18)9-8-12(14)7-6-11-4-2-1-3-5-11/h1-10H/b7-6-

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Potential Energy
Epot(MMFF94)=92.4819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.692 g/mol  logS: -5.47013  SlogP: 4.4186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129136  Sterimol/B1: 2.57853  Sterimol/B2: 2.74279  Sterimol/B3: 3.81254
  Sterimol/B4: 6.93111  Sterimol/L: 12.4074 
 
 Surface and Volume Properties
  Accessible surface: 441.079  Positive charged surface: 177.449  Negative charged surface: 263.63  Volume: 231.375
  Hydrophobic surface: 360.133  Hydrophilic surface: 80.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.