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MAYBRIDGE-ZINC00161709

 MMsINC code: MMs02144289
Type: Neutral
Formula: C16H10N4O2
SMILES:   O1c2c(cc(cc2)-c2[nH]nnn2)C(=O)C=C1c1ccccc1
InChI:   InChI=1/C16H10N4O2/c21-13-9-15(10-4-2-1-3-5-10)22-14-7-6-11(8-12(13)14)16-17-19-20-18-16/h1-9H,(H,17,18,19,20)

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Potential Energy
Epot(MMFF94)=72.8636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.282 g/mol  logS: -5.18473  SlogP: 2.4829  Reactive groups: 1
 
 Topological Properties
  Globularity: 5.75878e-07  Sterimol/B1: 2.09815  Sterimol/B2: 2.10159  Sterimol/B3: 3.86542
  Sterimol/B4: 5.06899  Sterimol/L: 17.0434 
 
 Surface and Volume Properties
  Accessible surface: 498.714  Positive charged surface: 222.359  Negative charged surface: 242.132  Volume: 257.75
  Hydrophobic surface: 377.916  Hydrophilic surface: 120.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02144290
MAYBRIDGE-ZINC00161709