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NCID-ZINC05542913

 MMsINC code: MMs02472845
Type: Neutral
Formula: C12H11N3O2
SMILES:   O=[N+]([O-])c1cc(cc(N)c1N)-c1ccccc1
InChI:   InChI=1/C12H11N3O2/c13-10-6-9(8-4-2-1-3-5-8)7-11(12(10)14)15(16)17/h1-7H,13-14H2

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Potential Energy
Epot(MMFF94)=101.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.239 g/mol  logS: -4.04325  SlogP: 2.4262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00325924  Sterimol/B1: 2.43807  Sterimol/B2: 2.4446  Sterimol/B3: 4.64189
  Sterimol/B4: 5.17208  Sterimol/L: 12.9348 
 
 Surface and Volume Properties
  Accessible surface: 410.156  Positive charged surface: 199.085  Negative charged surface: 201.962  Volume: 209.5
  Hydrophobic surface: 238.286  Hydrophilic surface: 171.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.