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NANOSIN-ZINC04748249

 MMsINC code: MMs02211414
Type: Neutral
Formula: C17H15N3O3
SMILES:   Oc1cc(O)ccc1/C(=N/O)/Cc1cn(nc1)-c1ccccc1
InChI:   InChI=1/C17H15N3O3/c21-14-6-7-15(17(22)9-14)16(19-23)8-12-10-18-20(11-12)13-4-2-1-3-5-13/h1-7,9-11,21-23H,8H2/b19-16-

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Potential Energy
Epot(MMFF94)=100.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.325 g/mol  logS: -2.76439  SlogP: 2.70447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489006  Sterimol/B1: 3.40016  Sterimol/B2: 3.81872  Sterimol/B3: 4.06713
  Sterimol/B4: 5.37933  Sterimol/L: 17.8107 
 
 Surface and Volume Properties
  Accessible surface: 559.663  Positive charged surface: 339.729  Negative charged surface: 219.935  Volume: 291
  Hydrophobic surface: 387.709  Hydrophilic surface: 171.954
 
 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.