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CHEMBRIDGE-ZINC00288112

 MMsINC code: MMs00601640
Type: Neutral
Formula: C16H13N3O3
SMILES:   Oc1cc(ccc1)C(=O)N\N=C\1/c2cc(ccc2NC/1=O)C
InChI:   InChI=1/C16H13N3O3/c1-9-5-6-13-12(7-9)14(16(22)17-13)18-19-15(21)10-3-2-4-11(20)8-10/h2-8,20H,1H3,(H,19,21)(H,17,18,22)

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Potential Energy
Epot(MMFF94)=95.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.298 g/mol  logS: -4.29985  SlogP: 1.78682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00323534  Sterimol/B1: 2.1587  Sterimol/B2: 2.28628  Sterimol/B3: 2.51578
  Sterimol/B4: 6.85537  Sterimol/L: 16.7037 
 
 Surface and Volume Properties
  Accessible surface: 534.811  Positive charged surface: 301.165  Negative charged surface: 233.645  Volume: 269.375
  Hydrophobic surface: 348.219  Hydrophilic surface: 186.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.