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CHEMDIV-ZINC00103846

 MMsINC code: MMs00832844
Type: Neutral
Formula: C21H16ClN3
SMILES:   Clc1ccc(Nc2nnc(c3c2cccc3)-c2ccc(cc2)C)cc1
InChI:   InChI=1/C21H16ClN3/c1-14-6-8-15(9-7-14)20-18-4-2-3-5-19(18)21(25-24-20)23-17-12-10-16(22)11-13-17/h2-13H,1H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=126.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.833 g/mol  logS: -7.53241  SlogP: 6.00222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272854  Sterimol/B1: 2.74898  Sterimol/B2: 2.90501  Sterimol/B3: 3.87711
  Sterimol/B4: 8.17674  Sterimol/L: 17.5802 
 
 Surface and Volume Properties
  Accessible surface: 594.67  Positive charged surface: 283.178  Negative charged surface: 298.287  Volume: 328.75
  Hydrophobic surface: 549.332  Hydrophilic surface: 45.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.