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PUBCHEM-ZINC06187608

 MMsINC code: MMs03588792
Type: Ionized
Formula: C11H17N6+
SMILES:   [NH2+]1CC(N(CC1C)c1ncnc2[nH]cnc12)C
InChI:   InChI=1/C11H16N6/c1-7-4-17(8(2)3-12-7)11-9-10(14-5-13-9)15-6-16-11/h5-8,12H,3-4H2,1-2H3,(H,13,14,15,16)/p+1/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.299 g/mol  logS: -2.25642  SlogP: -0.4867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115982  Sterimol/B1: 2.21216  Sterimol/B2: 3.08665  Sterimol/B3: 3.61332
  Sterimol/B4: 7.99459  Sterimol/L: 10.7699 
 
 Surface and Volume Properties
  Accessible surface: 437.867  Positive charged surface: 377.483  Negative charged surface: 60.3845  Volume: 231
  Hydrophobic surface: 268.479  Hydrophilic surface: 169.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03588791
PUBCHEM-ZINC06187608