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PUBCHEM-ZINC06157679

 MMsINC code: MMs03568697
Type: Neutral
Formula: C15H16N4O4
SMILES:   Oc1ccc(cc1)/C(=N/NC(=O)C=1N(C)C(=O)N(C)C(=O)C=1)/C
InChI:   InChI=1/C15H16N4O4/c1-9(10-4-6-11(20)7-5-10)16-17-14(22)12-8-13(21)19(3)15(23)18(12)2/h4-8,20H,1-3H3,(H,17,22)/b16-9-

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Potential Energy
Epot(MMFF94)=87.2565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.317 g/mol  logS: -2.62379  SlogP: 0.6401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294976  Sterimol/B1: 2.39713  Sterimol/B2: 2.76861  Sterimol/B3: 2.88816
  Sterimol/B4: 8.26779  Sterimol/L: 14.0165 
 
 Surface and Volume Properties
  Accessible surface: 537.713  Positive charged surface: 350.448  Negative charged surface: 187.266  Volume: 283.375
  Hydrophobic surface: 360.092  Hydrophilic surface: 177.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.