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PUBCHEM-ZINC05697010

 MMsINC code: MMs03351837
Type: Neutral
Formula: C8H11N3O2
SMILES:   O=[N+]([O-])c1ccc(NN)c(C)c1C
InChI:   InChI=1/C8H11N3O2/c1-5-6(2)8(11(12)13)4-3-7(5)10-9/h3-4,10H,9H2,1-2H3

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Potential Energy
Epot(MMFF94)=80.6192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.195 g/mol  logS: -2.19686  SlogP: 1.49724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348433  Sterimol/B1: 2.05016  Sterimol/B2: 2.45937  Sterimol/B3: 2.52113
  Sterimol/B4: 6.70887  Sterimol/L: 11.2583 
 
 Surface and Volume Properties
  Accessible surface: 361.886  Positive charged surface: 193.815  Negative charged surface: 168.071  Volume: 166.5
  Hydrophobic surface: 207.499  Hydrophilic surface: 154.387
 
 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: no related molecules available.