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PUBCHEM-ZINC05833688

 MMsINC code: MMs03406842
Type: Neutral
Formula: C15H15ClN4
SMILES:   Clc1ccc(cc1)\C(=N/N\C(=N/C)\N)\c1ccccc1
InChI:   InChI=1/C15H15ClN4/c1-18-15(17)20-19-14(11-5-3-2-4-6-11)12-7-9-13(16)10-8-12/h2-10H,1H3,(H3,17,18,20)/b19-14-

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Potential Energy
Epot(MMFF94)=97.1479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.766 g/mol  logS: -4.61322  SlogP: 2.6265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054269  Sterimol/B1: 2.53382  Sterimol/B2: 2.64262  Sterimol/B3: 3.06622
  Sterimol/B4: 10.8474  Sterimol/L: 13.0455 
 
 Surface and Volume Properties
  Accessible surface: 508.78  Positive charged surface: 281.99  Negative charged surface: 226.79  Volume: 271.5
  Hydrophobic surface: 403.745  Hydrophilic surface: 105.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.