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PUBCHEM-ZINC03060522

 MMsINC code: MMs02988054
Type: Neutral
Formula: C17H16N4O2
SMILES:   O(C)c1ccccc1\C=N\NC(=O)c1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C17H16N4O2/c1-12-16(21-10-6-5-9-15(21)19-12)17(22)20-18-11-13-7-3-4-8-14(13)23-2/h3-11H,1-2H3,(H,20,22)/b18-11+

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Potential Energy
Epot(MMFF94)=96.7495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.341 g/mol  logS: -3.28568  SlogP: 2.46152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107712  Sterimol/B1: 2.30089  Sterimol/B2: 2.50785  Sterimol/B3: 5.75024
  Sterimol/B4: 7.40889  Sterimol/L: 16.8961 
 
 Surface and Volume Properties
  Accessible surface: 575.89  Positive charged surface: 365.316  Negative charged surface: 210.574  Volume: 296.625
  Hydrophobic surface: 492.159  Hydrophilic surface: 83.731
 
 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.