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ASINEX-ZINC04169799

 MMsINC code: MMs00314530
Type: Neutral
Formula: C16H17N5O3
SMILES:   o1cccc1CNC(=O)Cn1nc(nn1)-c1ccc(OCC)cc1
InChI:   InChI=1/C16H17N5O3/c1-2-23-13-7-5-12(6-8-13)16-18-20-21(19-16)11-15(22)17-10-14-4-3-9-24-14/h3-9H,2,10-11H2,1H3,(H,17,22)

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Potential Energy
Epot(MMFF94)=58.3975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.344 g/mol  logS: -3.98476  SlogP: 2.181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200717  Sterimol/B1: 2.75062  Sterimol/B2: 3.05143  Sterimol/B3: 3.62574
  Sterimol/B4: 6.40285  Sterimol/L: 21.3733 
 
 Surface and Volume Properties
  Accessible surface: 622.927  Positive charged surface: 362.455  Negative charged surface: 260.472  Volume: 303.125
  Hydrophobic surface: 462.322  Hydrophilic surface: 160.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.