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ASINEX-ZINC04370215

 MMsINC code: MMs00327377
Type: Neutral
Formula: C14H15N3O3
SMILES:   O=C1NC(=NC(=C1)C)Nc1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C14H15N3O3/c1-3-20-13(19)10-4-6-11(7-5-10)16-14-15-9(2)8-12(18)17-14/h4-8H,3H2,1-2H3,(H2,15,16,17,18)

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Potential Energy
Epot(MMFF94)=31.5143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.292 g/mol  logS: -3.34678  SlogP: 1.6648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278942  Sterimol/B1: 2.54608  Sterimol/B2: 3.28692  Sterimol/B3: 3.70826
  Sterimol/B4: 6.77817  Sterimol/L: 16.5015 
 
 Surface and Volume Properties
  Accessible surface: 521.734  Positive charged surface: 331.46  Negative charged surface: 190.274  Volume: 255.75
  Hydrophobic surface: 350.64  Hydrophilic surface: 171.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.