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PUBCHEM-ZINC04678893

 MMsINC code: MMs03154100
Type: Neutral
Formula: C15H18Cl2N4
SMILES:   Clc1cc(Cl)ccc1-c1[nH]ncc1CN1CCN(CC1)C
InChI:   InChI=1/C15H18Cl2N4/c1-20-4-6-21(7-5-20)10-11-9-18-19-15(11)13-3-2-12(16)8-14(13)17/h2-3,8-9H,4-7,10H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.243 g/mol  logS: -3.60286  SlogP: 3.3973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24081  Sterimol/B1: 3.00478  Sterimol/B2: 4.90047  Sterimol/B3: 5.39111
  Sterimol/B4: 6.97344  Sterimol/L: 11.4868 
 
 Surface and Volume Properties
  Accessible surface: 515.555  Positive charged surface: 336.732  Negative charged surface: 178.823  Volume: 293.75
  Hydrophobic surface: 450.887  Hydrophilic surface: 64.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03154101
PUBCHEM-ZINC04678893