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CHEMBRIDGE-ZINC00213871

 MMsINC code: MMs00596178
Type: Neutral
Formula: C15H17N6+
SMILES:   [nH+]1c2ncnc(N3CCN(CC3)c3ccccc3)c2[nH]c1
InChI:   InChI=1/C15H16N6/c1-2-4-12(5-3-1)20-6-8-21(9-7-20)15-13-14(17-10-16-13)18-11-19-15/h1-5,10-11H,6-9H2,(H,16,17,18,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.343 g/mol  logS: -3.55681  SlogP: 1.0986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510433  Sterimol/B1: 3.13044  Sterimol/B2: 3.19217  Sterimol/B3: 4.10914
  Sterimol/B4: 5.05514  Sterimol/L: 16.1225 
 
 Surface and Volume Properties
  Accessible surface: 511.534  Positive charged surface: 398.434  Negative charged surface: 113.099  Volume: 275.125
  Hydrophobic surface: 330.445  Hydrophilic surface: 181.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs00596179
CHEMBRIDGE-ZINC00213871