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CHEMBLOCK-ZINC00106490

 MMsINC code: MMs00498436
Type: Neutral
Formula: C17H14ClN3O
SMILES:   Clc1cc(ccc1)C(=O)n1nc(C)c(-c2ccccc2)c1N
InChI:   InChI=1/C17H14ClN3O/c1-11-15(12-6-3-2-4-7-12)16(19)21(20-11)17(22)13-8-5-9-14(18)10-13/h2-10H,19H2,1H3

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Potential Energy
Epot(MMFF94)=113.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.772 g/mol  logS: -5.37634  SlogP: 3.78262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399153  Sterimol/B1: 2.58738  Sterimol/B2: 2.92862  Sterimol/B3: 3.74956
  Sterimol/B4: 6.95693  Sterimol/L: 16.2893 
 
 Surface and Volume Properties
  Accessible surface: 527.929  Positive charged surface: 261.968  Negative charged surface: 265.961  Volume: 288.75
  Hydrophobic surface: 449.906  Hydrophilic surface: 78.023
 
 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.