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ASINEX-ZINC00817643

 MMsINC code: MMs00179431
Type: Neutral
Formula: C17H15N3O2
SMILES:   Oc1cc(ccc1O)C1n2nc(cc2-c2c(N1)cccc2)C
InChI:   InChI=1/C17H15N3O2/c1-10-8-14-12-4-2-3-5-13(12)18-17(20(14)19-10)11-6-7-15(21)16(22)9-11/h2-9,17-18,21-22H,1H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=109.347 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: 0.187607  Sterimol/B1: 2.1957  Sterimol/B2: 3.24464  Sterimol/B3: 4.46052
  Sterimol/B4: 10.3684  Sterimol/L: 11.8092 
 
 Surface and Volume Properties
  Accessible surface: 519.87  Positive charged surface: 316.362  Negative charged surface: 203.507  Volume: 274
  Hydrophobic surface: 378.771  Hydrophilic surface: 141.099
 
 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.