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MAYBRIDGE-ZINC04390839

 MMsINC code: MMs02174430
Type: Neutral
Formula: C14H13N3O2
SMILES:   O=[N+]([O-])c1ccc(N\N=C\c2ccc(cc2)C)cc1
InChI:   InChI=1/C14H13N3O2/c1-11-2-4-12(5-3-11)10-15-16-13-6-8-14(9-7-13)17(18)19/h2-10,16H,1H3/b15-10+

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Potential Energy
Epot(MMFF94)=80.2605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.277 g/mol  logS: -4.27106  SlogP: 3.34922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00271919  Sterimol/B1: 2.10393  Sterimol/B2: 2.51213  Sterimol/B3: 3.25812
  Sterimol/B4: 5.32861  Sterimol/L: 17.3121 
 
 Surface and Volume Properties
  Accessible surface: 498.831  Positive charged surface: 248.25  Negative charged surface: 250.581  Volume: 246.25
  Hydrophobic surface: 373.555  Hydrophilic surface: 125.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.