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ASINEX-ZINC00175675

 MMsINC code: MMs00084709
Type: Neutral
Formula: C13H15N3O3
SMILES:   OC=1c2c(N(CCC)C(=O)C=1C(=O)NN)cccc2
InChI:   InChI=1/C13H15N3O3/c1-2-7-16-9-6-4-3-5-8(9)11(17)10(13(16)19)12(18)15-14/h3-6,17H,2,7,14H2,1H3,(H,15,18)

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Potential Energy
Epot(MMFF94)=80.8139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.281 g/mol  logS: -2.58034  SlogP: 0.7022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592829  Sterimol/B1: 2.38294  Sterimol/B2: 2.98084  Sterimol/B3: 3.02599
  Sterimol/B4: 8.64662  Sterimol/L: 13.1288 
 
 Surface and Volume Properties
  Accessible surface: 464.894  Positive charged surface: 289.453  Negative charged surface: 175.441  Volume: 242.5
  Hydrophobic surface: 259.838  Hydrophilic surface: 205.056
 
 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.