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PUBCHEM-ZINC05489578

 MMsINC code: MMs03284587
Type: Neutral
Formula: C19H14ClN3
SMILES:   Clc1ccc(cc1)C(n1nnc2c1cccc2)c1ccccc1
InChI:   InChI=1/C19H14ClN3/c20-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23-18-9-5-4-8-17(18)21-22-23/h1-13,19H/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=96.5946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.795 g/mol  logS: -5.32076  SlogP: 4.8179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275575  Sterimol/B1: 2.38371  Sterimol/B2: 3.93406  Sterimol/B3: 4.00151
  Sterimol/B4: 10.4028  Sterimol/L: 13.3421 
 
 Surface and Volume Properties
  Accessible surface: 553.99  Positive charged surface: 242.733  Negative charged surface: 311.257  Volume: 301
  Hydrophobic surface: 513.086  Hydrophilic surface: 40.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.