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ASINEX-ZINC00298407

 MMsINC code: MMs00112821
Type: Neutral
Formula: C15H13N3O2
SMILES:   O(C)c1cc(O)c(cc1)\C=N\c1cc2c([nH]nc2)cc1
InChI:   InChI=1/C15H13N3O2/c1-20-13-4-2-10(15(19)7-13)8-16-12-3-5-14-11(6-12)9-17-18-14/h2-9,19H,1H3,(H,17,18)/b16-8+

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Potential Energy
Epot(MMFF94)=80.2819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.288 g/mol  logS: -3.28077  SlogP: 3.0277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195571  Sterimol/B1: 2.57422  Sterimol/B2: 3.00168  Sterimol/B3: 3.77113
  Sterimol/B4: 4.13698  Sterimol/L: 17.515 
 
 Surface and Volume Properties
  Accessible surface: 503.945  Positive charged surface: 339.154  Negative charged surface: 158.984  Volume: 253.125
  Hydrophobic surface: 381.917  Hydrophilic surface: 122.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.