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PUBCHEM-ZINC06535578

 MMsINC code: MMs03786618
Type: Neutral
Formula: C15H13Cl2N5
SMILES:   Clc1ccc(cc1)CN(Cc1ccc(Cl)cc1)c1[nH]nnn1
InChI:   InChI=1/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-22(15-18-20-21-19-15)10-12-3-7-14(17)8-4-12/h1-8H,9-10H2,(H,18,19,20,21)

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Potential Energy
Epot(MMFF94)=62.6745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.21 g/mol  logS: -4.86899  SlogP: 4.2461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841741  Sterimol/B1: 2.63651  Sterimol/B2: 4.20263  Sterimol/B3: 4.78898
  Sterimol/B4: 5.51745  Sterimol/L: 16.7669 
 
 Surface and Volume Properties
  Accessible surface: 535.794  Positive charged surface: 200.807  Negative charged surface: 301.054  Volume: 292
  Hydrophobic surface: 454.917  Hydrophilic surface: 80.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03786619
PUBCHEM-ZINC06535578