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NCID-ZINC05159372

 MMsINC code: MMs02444955
Type: Neutral
Formula: C14H7Cl2NO
SMILES:   Clc1cc2nc3c(ccc(Cl)c3)c(c2cc1)C=O
InChI:   InChI=1/C14H7Cl2NO/c15-8-1-3-10-12(7-18)11-4-2-9(16)6-14(11)17-13(10)5-8/h1-7H

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Potential Energy
Epot(MMFF94)=67.2152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.122 g/mol  logS: -5.29479  SlogP: 4.5073  Reactive groups: 1
 
 Topological Properties
  Globularity: 8.90999e-05  Sterimol/B1: 2.097  Sterimol/B2: 2.10371  Sterimol/B3: 4.64004
  Sterimol/B4: 4.65788  Sterimol/L: 14.1852 
 
 Surface and Volume Properties
  Accessible surface: 445.139  Positive charged surface: 165.837  Negative charged surface: 268.231  Volume: 233.5
  Hydrophobic surface: 365.989  Hydrophilic surface: 79.15
 
 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.