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PUBCHEM-ZINC06563229

 MMsINC code: MMs03797224
Type: Neutral
Formula: C16H16N4O3
SMILES:   o1cccc1CNc1nc(nn1C(=O)C)-c1ccc(OC)cc1
InChI:   InChI=1/C16H16N4O3/c1-11(21)20-16(17-10-14-4-3-9-23-14)18-15(19-20)12-5-7-13(22-2)8-6-12/h3-9H,10H2,1-2H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=77.3943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.329 g/mol  logS: -4.92577  SlogP: 3.0853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227542  Sterimol/B1: 2.18305  Sterimol/B2: 3.0516  Sterimol/B3: 3.45497
  Sterimol/B4: 8.6232  Sterimol/L: 17.8003 
 
 Surface and Volume Properties
  Accessible surface: 584.723  Positive charged surface: 362.136  Negative charged surface: 222.587  Volume: 294.625
  Hydrophobic surface: 479.16  Hydrophilic surface: 105.563
 
 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.