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KEYORGANICS-ZINC01397786

 MMsINC code: MMs02104368
Type: Neutral
Formula: C14H8Cl2N2O
SMILES:   Clc1cc(Cl)ccc1C(=O)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C14H8Cl2N2O/c15-9-4-5-10(11(16)7-9)14(19)12-8-17-13-3-1-2-6-18(12)13/h1-8H

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Potential Energy
Epot(MMFF94)=53.2385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.137 g/mol  logS: -4.31003  SlogP: 3.9184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800351  Sterimol/B1: 3.27947  Sterimol/B2: 3.60699  Sterimol/B3: 3.91615
  Sterimol/B4: 4.56489  Sterimol/L: 15.494 
 
 Surface and Volume Properties
  Accessible surface: 469.643  Positive charged surface: 185.884  Negative charged surface: 283.759  Volume: 245.625
  Hydrophobic surface: 422.549  Hydrophilic surface: 47.094
 
 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.