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MAYBRIDGE-ZINC00123990

 MMsINC code: MMs02135829
Type: Neutral
Formula: C13H11N3O
SMILES:   o1nc(c(-c2[nH]ncc2)c1C)-c1ccccc1
InChI:   InChI=1/C13H11N3O/c1-9-12(11-7-8-14-15-11)13(16-17-9)10-5-3-2-4-6-10/h2-8H,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=65.8382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.251 g/mol  logS: -3.57102  SlogP: 3.04012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622442  Sterimol/B1: 2.78553  Sterimol/B2: 2.94316  Sterimol/B3: 3.1387
  Sterimol/B4: 6.74018  Sterimol/L: 11.9819 
 
 Surface and Volume Properties
  Accessible surface: 426.596  Positive charged surface: 236.076  Negative charged surface: 190.52  Volume: 217.25
  Hydrophobic surface: 351.195  Hydrophilic surface: 75.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.