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IBS-ZINC05295748

 MMsINC code: MMs01936869
Type: Neutral
Formula: C12H18N5+
SMILES:   [NH+]1(Cc2c(nc3[nH]nc(N)c3c2)CC1(C)C)C
InChI:   InChI=1/C12H17N5/c1-12(2)5-9-7(6-17(12)3)4-8-10(13)15-16-11(8)14-9/h4H,5-6H2,1-3H3,(H3,13,14,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.311 g/mol  logS: -2.51693  SlogP: 0.15587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823815  Sterimol/B1: 2.5768  Sterimol/B2: 3.04868  Sterimol/B3: 4.03856
  Sterimol/B4: 5.3983  Sterimol/L: 13.2267 
 
 Surface and Volume Properties
  Accessible surface: 441.464  Positive charged surface: 336.43  Negative charged surface: 99.3775  Volume: 231.25
  Hydrophobic surface: 227.624  Hydrophilic surface: 213.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Ions/Tautomers related molecules


MMs01936870
IBS-ZINC05295748