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NCID-ZINC05801172

 MMsINC code: MMs02497819
Type: Neutral
Formula: C13H20ClN7+2
SMILES:   Clc1[nH+]c2nc(nc(N3CCCC3)c2[nH]1)N1CC[NH2+]CC1
InChI:   InChI=1/C13H18ClN7/c14-12-16-9-10(17-12)18-13(21-7-3-15-4-8-21)19-11(9)20-5-1-2-6-20/h15H,1-8H2,(H,16,17,18,19)/p+2

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Potential Energy
Epot(MMFF94)=28.1777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.805 g/mol  logS: -3.99517  SlogP: -0.591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479287  Sterimol/B1: 2.54369  Sterimol/B2: 3.44029  Sterimol/B3: 3.55655
  Sterimol/B4: 9.0228  Sterimol/L: 13.8744 
 
 Surface and Volume Properties
  Accessible surface: 538.965  Positive charged surface: 431.858  Negative charged surface: 107.107  Volume: 285.625
  Hydrophobic surface: 356.105  Hydrophilic surface: 182.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 5
  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


MMs02497820
NCID-ZINC05801172


MMs02497821
NCID-ZINC05801172