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CHEMDIV-ZINC06768803

 MMsINC code: MMs01018205
Type: Neutral
Formula: C15H12ClN3O
SMILES:   Clc1cc(NC(=O)n2ncc3c2cccc3C)ccc1
InChI:   InChI=1/C15H12ClN3O/c1-10-4-2-7-14-13(10)9-17-19(14)15(20)18-12-6-3-5-11(16)8-12/h2-9H,1H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=88.7471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.734 g/mol  logS: -4.82221  SlogP: 4.07832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015477  Sterimol/B1: 2.63434  Sterimol/B2: 3.25386  Sterimol/B3: 3.31317
  Sterimol/B4: 5.65472  Sterimol/L: 16.1975 
 
 Surface and Volume Properties
  Accessible surface: 503.041  Positive charged surface: 254.86  Negative charged surface: 243.169  Volume: 259.375
  Hydrophobic surface: 449.801  Hydrophilic surface: 53.24
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.