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PUBCHEM-ZINC06188096

 MMsINC code: MMs03589326
Type: Neutral
Formula: C15H19ClN4
SMILES:   Clc1ccc(N2CCN(CC2)Cc2nccn2C)cc1
InChI:   InChI=1/C15H19ClN4/c1-18-7-6-17-15(18)12-19-8-10-20(11-9-19)14-4-2-13(16)3-5-14/h2-7H,8-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.798 g/mol  logS: -2.19126  SlogP: 3.0213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938932  Sterimol/B1: 2.31523  Sterimol/B2: 2.47255  Sterimol/B3: 5.0691
  Sterimol/B4: 5.93246  Sterimol/L: 16.1845 
 
 Surface and Volume Properties
  Accessible surface: 527.364  Positive charged surface: 365.962  Negative charged surface: 161.403  Volume: 281.125
  Hydrophobic surface: 478.476  Hydrophilic surface: 48.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03589327
PUBCHEM-ZINC06188096