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CHEMDIV-ZINC06936900

 MMsINC code: MMs01064945
Type: Neutral
Formula: C17H18ClN5
SMILES:   Clc1ccc(cc1)CCNc1ncnc2n3CCCCc3nc12
InChI:   InChI=1/C17H18ClN5/c18-13-6-4-12(5-7-13)8-9-19-16-15-17(21-11-20-16)23-10-2-1-3-14(23)22-15/h4-7,11H,1-3,8-10H2,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.819 g/mol  logS: -4.45656  SlogP: 3.73694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386146  Sterimol/B1: 2.44285  Sterimol/B2: 3.61726  Sterimol/B3: 4.81857
  Sterimol/B4: 5.86715  Sterimol/L: 19.4958 
 
 Surface and Volume Properties
  Accessible surface: 591.098  Positive charged surface: 402.374  Negative charged surface: 188.724  Volume: 306.25
  Hydrophobic surface: 487.438  Hydrophilic surface: 103.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.