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ASINEX-ZINC00314938

 MMsINC code: MMs00116892
Type: Neutral
Formula: C15H17N3O4
SMILES:   OC=1c2c(N(CCC)C(=O)C=1C(=O)NNC(=O)C)cccc2
InChI:   InChI=1/C15H17N3O4/c1-3-8-18-11-7-5-4-6-10(11)13(20)12(15(18)22)14(21)17-16-9(2)19/h4-7,20H,3,8H2,1-2H3,(H,16,19)(H,17,21)

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Potential Energy
Epot(MMFF94)=71.6358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.318 g/mol  logS: -2.78627  SlogP: 0.8796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444685  Sterimol/B1: 2.31284  Sterimol/B2: 3.45216  Sterimol/B3: 3.69461
  Sterimol/B4: 9.09058  Sterimol/L: 15.4198 
 
 Surface and Volume Properties
  Accessible surface: 545.659  Positive charged surface: 325.168  Negative charged surface: 220.491  Volume: 279.5
  Hydrophobic surface: 351.598  Hydrophilic surface: 194.061
 
 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.