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PUBCHEM-ZINC00238455

 MMsINC code: MMs02643916
Type: Neutral
Formula: C15H16Cl2N4
SMILES:   Clc1cc(Cl)ccc1CN1CCN(CC1)c1ncccn1
InChI:   InChI=1/C15H16Cl2N4/c16-13-3-2-12(14(17)10-13)11-20-6-8-21(9-7-20)15-18-4-1-5-19-15/h1-5,10H,6-9,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9772 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: 0.100723  Sterimol/B1: 3.44233  Sterimol/B2: 3.71355  Sterimol/B3: 4.08975
  Sterimol/B4: 5.38691  Sterimol/L: 16.4062 
 
 Surface and Volume Properties
  Accessible surface: 537.189  Positive charged surface: 340.707  Negative charged surface: 196.481  Volume: 289.5
  Hydrophobic surface: 497.342  Hydrophilic surface: 39.847
 
 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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Ions/Tautomers related molecules


MMs02643917
PUBCHEM-ZINC00238455