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IBS-ZINC00046886

 MMsINC code: MMs01728803
Type: Neutral
Formula: C17H14N4O
SMILES:   Oc1ccccc1C1=Nc2n(ncn2)C(C1)c1ccccc1
InChI:   InChI=1/C17H14N4O/c22-16-9-5-4-8-13(16)14-10-15(12-6-2-1-3-7-12)21-17(20-14)18-11-19-21/h1-9,11,15,22H,10H2/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=94.2584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.326 g/mol  logS: -4.13938  SlogP: 3.1931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714002  Sterimol/B1: 3.21478  Sterimol/B2: 3.47463  Sterimol/B3: 4.17179
  Sterimol/B4: 7.6882  Sterimol/L: 14.7719 
 
 Surface and Volume Properties
  Accessible surface: 518.407  Positive charged surface: 315.811  Negative charged surface: 202.597  Volume: 277.625
  Hydrophobic surface: 386.981  Hydrophilic surface: 131.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.