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PUBCHEM-ZINC01584936

 MMsINC code: MMs02815356
Type: Ionized
Formula: C13H23N6+
SMILES:   [NH+](C(C)C)(C(C)C)CCn1c2ncnc(N)c2nc1
InChI:   InChI=1/C13H22N6/c1-9(2)19(10(3)4)6-5-18-8-17-11-12(14)15-7-16-13(11)18/h7-10H,5-6H2,1-4H3,(H2,14,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.369 g/mol  logS: -2.58043  SlogP: 0.3766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182668  Sterimol/B1: 2.45172  Sterimol/B2: 3.94936  Sterimol/B3: 5.23812
  Sterimol/B4: 6.62209  Sterimol/L: 14.3513 
 
 Surface and Volume Properties
  Accessible surface: 507.816  Positive charged surface: 399.137  Negative charged surface: 108.679  Volume: 275.875
  Hydrophobic surface: 288.548  Hydrophilic surface: 219.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02815355
PUBCHEM-ZINC01584936