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IFLAB-ZINC03633180

 MMsINC code: MMs02005362
Type: Neutral
Formula: C13H17ClN6
SMILES:   Clc1cc(Nc2nc(nc(n2)NCC)NCC)ccc1
InChI:   InChI=1/C13H17ClN6/c1-3-15-11-18-12(16-4-2)20-13(19-11)17-10-7-5-6-9(14)8-10/h5-8H,3-4H2,1-2H3,(H3,15,16,17,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-45.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.774 g/mol  logS: -4.85737  SlogP: 3.1322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367187  Sterimol/B1: 2.03985  Sterimol/B2: 2.3832  Sterimol/B3: 4.06763
  Sterimol/B4: 9.44152  Sterimol/L: 15.0343 
 
 Surface and Volume Properties
  Accessible surface: 536.198  Positive charged surface: 351.153  Negative charged surface: 185.045  Volume: 275.375
  Hydrophobic surface: 365.476  Hydrophilic surface: 170.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.