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PUBCHEM-ZINC05331760

 MMsINC code: MMs03241871
Type: Neutral
Formula: C19H17N5
SMILES:   N(/Nc1ccccc1)=C(/N=Nc1ccccc1)\c1ccc(N)cc1
InChI:   InChI=1/C19H17N5/c20-16-13-11-15(12-14-16)19(23-21-17-7-3-1-4-8-17)24-22-18-9-5-2-6-10-18/h1-14,21H,20H2/b23-19-,24-22+

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Potential Energy
Epot(MMFF94)=117.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.38 g/mol  logS: -4.94583  SlogP: 4.8264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117211  Sterimol/B1: 2.63705  Sterimol/B2: 2.72103  Sterimol/B3: 6.60147
  Sterimol/B4: 7.67812  Sterimol/L: 15.8719 
 
 Surface and Volume Properties
  Accessible surface: 602.31  Positive charged surface: 334.503  Negative charged surface: 267.807  Volume: 316.125
  Hydrophobic surface: 513.009  Hydrophilic surface: 89.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.