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IBS-ZINC00547331

 MMsINC code: MMs01752904
Type: Neutral
Formula: C17H15N3O2
SMILES:   Oc1cc(ccc1\C=N\N1C(=Nc2c(cccc2)C1=O)C)C
InChI:   InChI=1/C17H15N3O2/c1-11-7-8-13(16(21)9-11)10-18-20-12(2)19-15-6-4-3-5-14(15)17(20)22/h3-10,21H,1-2H3/b18-10+

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Potential Energy
Epot(MMFF94)=97.7153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.326 g/mol  logS: -4.21193  SlogP: 3.24042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483368  Sterimol/B1: 3.44062  Sterimol/B2: 3.73945  Sterimol/B3: 3.8701
  Sterimol/B4: 5.55565  Sterimol/L: 17.2376 
 
 Surface and Volume Properties
  Accessible surface: 538.18  Positive charged surface: 325.18  Negative charged surface: 213.001  Volume: 281.75
  Hydrophobic surface: 446.044  Hydrophilic surface: 92.136
 
 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.