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CHEMBRIDGE-ZINC01070060

 MMsINC code: MMs00657966
Type: Neutral
Formula: C16H15Cl2N5
SMILES:   Clc1ccc(cc1)CNc1nc([nH]n1)NCc1ccc(Cl)cc1
InChI:   InChI=1/C16H15Cl2N5/c17-13-5-1-11(2-6-13)9-19-15-21-16(23-22-15)20-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2,(H3,19,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.237 g/mol  logS: -5.78416  SlogP: 4.8685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448491  Sterimol/B1: 2.4218  Sterimol/B2: 3.92345  Sterimol/B3: 3.97094
  Sterimol/B4: 4.82205  Sterimol/L: 21.5465 
 
 Surface and Volume Properties
  Accessible surface: 615.371  Positive charged surface: 310.762  Negative charged surface: 304.609  Volume: 310
  Hydrophobic surface: 478.502  Hydrophilic surface: 136.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.