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ASINEX-ZINC00001336

 MMsINC code: MMs00059239
Type: Neutral
Formula: C13H11N3O
SMILES:   Oc1ccc(cc1-n1nc2c(n1)cccc2)C
InChI:   InChI=1/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3

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Potential Energy
Epot(MMFF94)=74.7891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.251 g/mol  logS: -2.9865  SlogP: 2.43452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00685587  Sterimol/B1: 2.10497  Sterimol/B2: 2.47326  Sterimol/B3: 2.50165
  Sterimol/B4: 6.24574  Sterimol/L: 13.8657 
 
 Surface and Volume Properties
  Accessible surface: 440.999  Positive charged surface: 247.251  Negative charged surface: 193.748  Volume: 214.75
  Hydrophobic surface: 361.59  Hydrophilic surface: 79.409
 
 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.