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PUBCHEM-ZINC02007459

 MMsINC code: MMs02847093
Type: Neutral
Formula: C8H9N3O2
SMILES:   O=[N+]([O-])c1ccc(cc1)CC(N)=N
InChI:   InChI=1/C8H9N3O2/c9-8(10)5-6-1-3-7(4-2-6)11(12)13/h1-4H,5H2,(H3,9,10)

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Potential Energy
Epot(MMFF94)=46.5706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.179 g/mol  logS: -2.68946  SlogP: 1.07324  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0881917  Sterimol/B1: 2.41997  Sterimol/B2: 2.4898  Sterimol/B3: 3.88807
  Sterimol/B4: 4.81473  Sterimol/L: 12.1334 
 
 Surface and Volume Properties
  Accessible surface: 363.511  Positive charged surface: 190.633  Negative charged surface: 172.878  Volume: 162.25
  Hydrophobic surface: 169.844  Hydrophilic surface: 193.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs02847094
PUBCHEM-ZINC02007459