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OAKWOOD-ZINC04243999

 MMsINC code: MMs02549230
Type: Tautomer
Formula: C17H19N5+2
SMILES:   [nH+]1c2c([nH]c1-c1cc3[nH+]c([nH]c3cc1)C(C)C)cc(N)cc2
InChI:   InChI=1/C17H17N5/c1-9(2)16-19-12-5-3-10(7-14(12)21-16)17-20-13-6-4-11(18)8-15(13)22-17/h3-9H,18H2,1-2H3,(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)=50.1443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.374 g/mol  logS: -4.97787  SlogP: 2.65  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275054  Sterimol/B1: 2.2215  Sterimol/B2: 3.61726  Sterimol/B3: 4.7819
  Sterimol/B4: 5.15482  Sterimol/L: 18.5329 
 
 Surface and Volume Properties
  Accessible surface: 563.692  Positive charged surface: 404.047  Negative charged surface: 159.645  Volume: 293.25
  Hydrophobic surface: 340.013  Hydrophilic surface: 223.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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:


MMs02549229
OAKWOOD-ZINC04243999