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PUBCHEM-ZINC00496955

 MMsINC code: MMs02693281
Type: Neutral
Formula: C14H10ClN3O
SMILES:   Clc1ccc(cc1)-c1[nH]nc(n1)-c1cc(O)ccc1
InChI:   InChI=1/C14H10ClN3O/c15-11-6-4-9(5-7-11)13-16-14(18-17-13)10-2-1-3-12(19)8-10/h1-8,19H,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=54.7462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.707 g/mol  logS: -5.72704  SlogP: 3.4977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00148587  Sterimol/B1: 2.15276  Sterimol/B2: 2.19064  Sterimol/B3: 2.55071
  Sterimol/B4: 5.82688  Sterimol/L: 16.5228 
 
 Surface and Volume Properties
  Accessible surface: 484.453  Positive charged surface: 236.757  Negative charged surface: 247.696  Volume: 240.625
  Hydrophobic surface: 373.386  Hydrophilic surface: 111.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.