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NCID-ZINC01691995

 MMsINC code: MMs02323818
Type: Neutral
Formula: C13H11N3O2
SMILES:   Oc1ccc(-n2[n+]([O-])c3cc(ccc3n2)C)cc1
InChI:   InChI=1/C13H11N3O2/c1-9-2-7-12-13(8-9)16(18)15(14-12)10-3-5-11(17)6-4-10/h2-8,17H,1H3

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Potential Energy
Epot(MMFF94)=107.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.25 g/mol  logS: -3.31979  SlogP: 1.67292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00936459  Sterimol/B1: 2.11861  Sterimol/B2: 2.57519  Sterimol/B3: 3.15613
  Sterimol/B4: 5.18998  Sterimol/L: 15.2613 
 
 Surface and Volume Properties
  Accessible surface: 451.585  Positive charged surface: 228.164  Negative charged surface: 223.42  Volume: 222.125
  Hydrophobic surface: 347.379  Hydrophilic surface: 104.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.