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CHEMBRIDGE-ZINC04987967

 MMsINC code: MMs00820558
Type: Tautomer
Formula: C15H16Cl2N4
SMILES:   Clc1cccc(Cl)c1CN1CCN(CC1)c1ncccn1
InChI:   InChI=1/C15H16Cl2N4/c16-13-3-1-4-14(17)12(13)11-20-7-9-21(10-8-20)15-18-5-2-6-19-15/h1-6H,7-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.227 g/mol  logS: -4.1001  SlogP: 3.372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965202  Sterimol/B1: 2.90035  Sterimol/B2: 3.01088  Sterimol/B3: 5.3363
  Sterimol/B4: 5.62241  Sterimol/L: 15.3792 
 
 Surface and Volume Properties
  Accessible surface: 527.812  Positive charged surface: 338.249  Negative charged surface: 189.562  Volume: 289.25
  Hydrophobic surface: 490.159  Hydrophilic surface: 37.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00820557
CHEMBRIDGE-ZINC04987967