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PUBCHEM-ZINC06694598

 MMsINC code: MMs03842702
Type: Ionized
Formula: C16H18N6+2
SMILES:   [NH3+]Cc1[nH]c2cc(ccc2n1)-c1cc2[nH]c(nc2cc1)C[NH3+]
InChI:   InChI=1/C16H16N6/c17-7-15-19-11-3-1-9(5-13(11)21-15)10-2-4-12-14(6-10)22-16(8-18)20-12/h1-6H,7-8,17-18H2,(H,19,21)(H,20,22)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.362 g/mol  logS: -3.59536  SlogP: 1.1228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280887  Sterimol/B1: 2.10044  Sterimol/B2: 2.72159  Sterimol/B3: 4.29781
  Sterimol/B4: 5.39678  Sterimol/L: 19.5951 
 
 Surface and Volume Properties
  Accessible surface: 562.477  Positive charged surface: 431.522  Negative charged surface: 126.786  Volume: 285.625
  Hydrophobic surface: 318.759  Hydrophilic surface: 243.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:


MMs03842701
PUBCHEM-ZINC06694598