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IBS-ZINC00524482

 MMsINC code: MMs01746049
Type: Neutral
Formula: C15H13N3O
SMILES:   Oc1ccccc1-c1nc(nn1C)-c1ccccc1
InChI:   InChI=1/C15H13N3O/c1-18-15(12-9-5-6-10-13(12)19)16-14(17-18)11-7-3-2-4-8-11/h2-10,19H,1H3

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Potential Energy
Epot(MMFF94)=66.7776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.289 g/mol  logS: -4.88676  SlogP: 3.2139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351726  Sterimol/B1: 2.25569  Sterimol/B2: 2.67145  Sterimol/B3: 3.49956
  Sterimol/B4: 6.98741  Sterimol/L: 15.2083 
 
 Surface and Volume Properties
  Accessible surface: 482.641  Positive charged surface: 295.043  Negative charged surface: 187.598  Volume: 247.75
  Hydrophobic surface: 416.405  Hydrophilic surface: 66.236
 
 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.