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NCID-ZINC05121198

 MMsINC code: MMs02443420
Type: Neutral
Formula: C15H11ClN2
SMILES:   Clc1cc(ccc1)-c1n[nH]c(c1)-c1ccccc1
InChI:   InChI=1/C15H11ClN2/c16-13-8-4-7-12(9-13)15-10-14(17-18-15)11-5-2-1-3-6-11/h1-10H,(H,17,18)

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Potential Energy
Epot(MMFF94)=52.5653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.72 g/mol  logS: -5.34557  SlogP: 4.3971  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.41358e-07  Sterimol/B1: 2.09766  Sterimol/B2: 2.10286  Sterimol/B3: 4.48906
  Sterimol/B4: 4.75312  Sterimol/L: 15.3539 
 
 Surface and Volume Properties
  Accessible surface: 479.588  Positive charged surface: 208.979  Negative charged surface: 270.609  Volume: 241.875
  Hydrophobic surface: 415.907  Hydrophilic surface: 63.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.