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NCID-ZINC05208873

 MMsINC code: MMs02449334
Type: Neutral
Formula: C16H16N2O3
SMILES:   Oc1cc(C)c(cc1N=Nc1ccccc1C(OC)=O)C
InChI:   InChI=1/C16H16N2O3/c1-10-8-14(15(19)9-11(10)2)18-17-13-7-5-4-6-12(13)16(20)21-3/h4-9,19H,1-3H3/b18-17+

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Potential Energy
Epot(MMFF94)=88.4364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.315 g/mol  logS: -4.2453  SlogP: 4.21104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109179  Sterimol/B1: 2.41733  Sterimol/B2: 2.5491  Sterimol/B3: 3.5198
  Sterimol/B4: 7.58183  Sterimol/L: 14.8786 
 
 Surface and Volume Properties
  Accessible surface: 541.181  Positive charged surface: 348.905  Negative charged surface: 192.277  Volume: 275.75
  Hydrophobic surface: 468.88  Hydrophilic surface: 72.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.