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NANOSIN-ZINC04738145

 MMsINC code: MMs02210439
Type: Neutral
Formula: C9H9N4+
SMILES:   [nH+]1cc[nH]c1N=Nc1ccccc1
InChI:   InChI=1/C9H8N4/c1-2-4-8(5-3-1)12-13-9-10-6-7-11-9/h1-7H,(H,10,11)/p+1/b13-12+

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Potential Energy
Epot(MMFF94)=23.7037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.199 g/mol  logS: -2.45925  SlogP: 2.2442  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.43457e-08  Sterimol/B1: 2.0974  Sterimol/B2: 2.09806  Sterimol/B3: 3.5818
  Sterimol/B4: 4.01413  Sterimol/L: 13.3465 
 
 Surface and Volume Properties
  Accessible surface: 387.493  Positive charged surface: 278.515  Negative charged surface: 108.977  Volume: 169.75
  Hydrophobic surface: 259.123  Hydrophilic surface: 128.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs02210440
NANOSIN-ZINC04738145