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ASINEX-ZINC00415137

 MMsINC code: MMs00130855
Type: Neutral
Formula: C13H17N5O3
SMILES:   O(CC)c1cc(ccc1OCC)-c1nn(nn1)CC(=O)N
InChI:   InChI=1/C13H17N5O3/c1-3-20-10-6-5-9(7-11(10)21-4-2)13-15-17-18(16-13)8-12(14)19/h5-7H,3-4,8H2,1-2H3,(H2,14,19)

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Potential Energy
Epot(MMFF94)=65.5619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.311 g/mol  logS: -2.94887  SlogP: 0.8892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02863  Sterimol/B1: 2.5547  Sterimol/B2: 2.86784  Sterimol/B3: 3.26929
  Sterimol/B4: 9.10368  Sterimol/L: 16.4263 
 
 Surface and Volume Properties
  Accessible surface: 564.291  Positive charged surface: 378.289  Negative charged surface: 186.002  Volume: 270.25
  Hydrophobic surface: 336.076  Hydrophilic surface: 228.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.