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CHEMBRIDGE-ZINC00448184

 MMsINC code: MMs00617923
Type: Neutral
Formula: C17H16N4O2
SMILES:   Oc1c2c(ccc1/C(=N/NC(=O)c1[nH]nc(c1)C)/C)cccc2
InChI:   InChI=1/C17H16N4O2/c1-10-9-15(20-18-10)17(23)21-19-11(2)13-8-7-12-5-3-4-6-14(12)16(13)22/h3-9,22H,1-2H3,(H,18,20)(H,21,23)/b19-11+

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Potential Energy
Epot(MMFF94)=104.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.341 g/mol  logS: -4.26259  SlogP: 2.73092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00463053  Sterimol/B1: 2.15701  Sterimol/B2: 2.51341  Sterimol/B3: 3.86603
  Sterimol/B4: 5.61333  Sterimol/L: 18.8586 
 
 Surface and Volume Properties
  Accessible surface: 560.597  Positive charged surface: 314.913  Negative charged surface: 234.613  Volume: 291.125
  Hydrophobic surface: 420.193  Hydrophilic surface: 140.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.