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ASINEX-ZINC00817707

 MMsINC code: MMs00179486
Type: Neutral
Formula: C17H15N3O2
SMILES:   Oc1c(cccc1O)C1n2nc(cc2-c2c(N1)cccc2)C
InChI:   InChI=1/C17H15N3O2/c1-10-9-14-11-5-2-3-7-13(11)18-17(20(14)19-10)12-6-4-8-15(21)16(12)22/h2-9,17-18,21-22H,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=108.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.326 g/mol  logS: -3.29353  SlogP: 3.33762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201751  Sterimol/B1: 2.14198  Sterimol/B2: 3.05385  Sterimol/B3: 4.28942
  Sterimol/B4: 9.4837  Sterimol/L: 12.9318 
 
 Surface and Volume Properties
  Accessible surface: 516.409  Positive charged surface: 315.643  Negative charged surface: 200.766  Volume: 275.125
  Hydrophobic surface: 388.873  Hydrophilic surface: 127.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.