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IBS-ZINC05485174

 MMsINC code: MMs01952855
Type: Neutral
Formula: C18H13ClN4
SMILES:   Clc1cc(ccc1)C=1C=Nc2n(ncc2-c2ccccc2)C=1N
InChI:   InChI=1/C18H13ClN4/c19-14-8-4-7-13(9-14)15-10-21-18-16(11-22-23(18)17(15)20)12-5-2-1-3-6-12/h1-11H,20H2

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Potential Energy
Epot(MMFF94)=111.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.783 g/mol  logS: -5.58872  SlogP: 4.2039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606853  Sterimol/B1: 2.59978  Sterimol/B2: 3.67275  Sterimol/B3: 4.25017
  Sterimol/B4: 5.85286  Sterimol/L: 16.7259 
 
 Surface and Volume Properties
  Accessible surface: 553.684  Positive charged surface: 299.481  Negative charged surface: 254.203  Volume: 296.875
  Hydrophobic surface: 465.729  Hydrophilic surface: 87.955
 
 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.