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IBS-ZINC00525951

 MMsINC code: MMs01746396
Type: Neutral
Formula: C18H17N3O2
SMILES:   Oc1c(cccc1\C=N\N1C(=Nc2c(cccc2)C1=O)CC)C
InChI:   InChI=1/C18H17N3O2/c1-3-16-20-15-10-5-4-9-14(15)18(23)21(16)19-11-13-8-6-7-12(2)17(13)22/h4-11,22H,3H2,1-2H3/b19-11+

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Potential Energy
Epot(MMFF94)=99.0823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -4.10025  SlogP: 3.63052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808604  Sterimol/B1: 2.40271  Sterimol/B2: 3.32135  Sterimol/B3: 4.58254
  Sterimol/B4: 8.27273  Sterimol/L: 16.3163 
 
 Surface and Volume Properties
  Accessible surface: 564.942  Positive charged surface: 355.689  Negative charged surface: 209.253  Volume: 299.5
  Hydrophobic surface: 470.132  Hydrophilic surface: 94.81
 
 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.