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OAKWOOD-ZINC04243973

 MMsINC code: MMs02549218
Type: Neutral
Formula: C16H17N5+2
SMILES:   [nH+]1c2cc(N)ccc2n(C)c1-c1cc2[nH+]c([nH]c2cc1)C
InChI:   InChI=1/C16H15N5/c1-9-18-12-5-3-10(7-13(12)19-9)16-20-14-8-11(17)4-6-15(14)21(16)2/h3-8H,17H2,1-2H3,(H,18,19)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.347 g/mol  logS: -4.46834  SlogP: 2.20462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506164  Sterimol/B1: 2.41556  Sterimol/B2: 3.84589  Sterimol/B3: 4.29134
  Sterimol/B4: 4.39637  Sterimol/L: 17.2756 
 
 Surface and Volume Properties
  Accessible surface: 528.992  Positive charged surface: 393.016  Negative charged surface: 135.976  Volume: 275.25
  Hydrophobic surface: 327.628  Hydrophilic surface: 201.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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


MMs02549219
OAKWOOD-ZINC04243973