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NCID-ZINC01750220

 MMsINC code: MMs02361888
Type: Neutral
Formula: C18H18ClN5
SMILES:   Clc1ccc(cc1)-c1c(nc(nc1N)N)CCc1ccc(N)cc1
InChI:   InChI=1/C18H18ClN5/c19-13-6-4-12(5-7-13)16-15(23-18(22)24-17(16)21)10-3-11-1-8-14(20)9-2-11/h1-2,4-9H,3,10,20H2,(H4,21,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.83 g/mol  logS: -5.54137  SlogP: 3.32874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706007  Sterimol/B1: 3.09839  Sterimol/B2: 4.0777  Sterimol/B3: 4.23415
  Sterimol/B4: 9.37045  Sterimol/L: 15.0999 
 
 Surface and Volume Properties
  Accessible surface: 579.857  Positive charged surface: 350.442  Negative charged surface: 228.866  Volume: 320.75
  Hydrophobic surface: 354.199  Hydrophilic surface: 225.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.