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IBS-ZINC00046674

 MMsINC code: MMs01728789
Type: Neutral
Formula: C17H16N4O3
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC(=O)Cc1c([nH]nc1O)C
InChI:   InChI=1/C17H16N4O3/c1-10-13(17(24)21-19-10)8-16(23)20-18-9-14-12-5-3-2-4-11(12)6-7-15(14)22/h2-7,9,22H,8H2,1H3,(H,20,23)(H2,19,21,24)/b18-9+

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Potential Energy
Epot(MMFF94)=102.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.34 g/mol  logS: -3.81429  SlogP: 1.97529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606527  Sterimol/B1: 2.05932  Sterimol/B2: 4.61452  Sterimol/B3: 5.16363
  Sterimol/B4: 6.73216  Sterimol/L: 17.3126 
 
 Surface and Volume Properties
  Accessible surface: 573.107  Positive charged surface: 346.796  Negative charged surface: 216.665  Volume: 300.875
  Hydrophobic surface: 347.565  Hydrophilic surface: 225.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs01728790
IBS-ZINC00046674