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ASINEX-ZINC04950430

 MMsINC code: MMs00411058
Type: Neutral
Formula: C19H15N5O2
SMILES:   O=[N+]([O-])c1ccc(cc1)/C(=N\Nc1ccccc1)/N=Nc1ccccc1
InChI:   InChI=1/C19H15N5O2/c25-24(26)18-13-11-15(12-14-18)19(22-20-16-7-3-1-4-8-16)23-21-17-9-5-2-6-10-17/h1-14,20H/b22-19+,23-21+

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Potential Energy
Epot(MMFF94)=137.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.362 g/mol  logS: -6.01518  SlogP: 5.1524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191879  Sterimol/B1: 2.42188  Sterimol/B2: 2.6611  Sterimol/B3: 2.95784
  Sterimol/B4: 12.4781  Sterimol/L: 16.0538 
 
 Surface and Volume Properties
  Accessible surface: 623.848  Positive charged surface: 291.857  Negative charged surface: 331.991  Volume: 323.25
  Hydrophobic surface: 516.908  Hydrophilic surface: 106.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.