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CHEMBRIDGE-ZINC00239313

MMsINC code: MMs00597513

Type: Neutral
Formula: C11H11N3O2
SMILES:   O=[N+]([O-])c1cc(ccc1)-c1c(n[nH]c1C)C
InChI:   InChI=1/C11H11N3O2/c1-7-11(8(2)13-12-7)9-4-3-5-10(6-9)14(15)16/h3-6H,1-2H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=58.2723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.228 g/mol  logS: -3.66431  SlogP: 2.60174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194013  Sterimol/B1: 2.02155  Sterimol/B2: 3.12652  Sterimol/B3: 4.33131
  Sterimol/B4: 7.1402  Sterimol/L: 12.0663 
 
 Surface and Volume Properties
  Accessible surface: 413.092  Positive charged surface: 213.887  Negative charged surface: 199.205  Volume: 200.25
  Hydrophobic surface: 267.72  Hydrophilic surface: 145.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.