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ASINEX-ZINC04967457

 MMsINC code: MMs00416286
Type: Neutral
Formula: C12H17N3O3
SMILES:   O(C)c1nc(nc(c1)C)N1CCC(CC1)C(O)=O
InChI:   InChI=1/C12H17N3O3/c1-8-7-10(18-2)14-12(13-8)15-5-3-9(4-6-15)11(16)17/h7,9H,3-6H2,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=31.8295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.286 g/mol  logS: -1.79662  SlogP: 1.09462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515245  Sterimol/B1: 2.28394  Sterimol/B2: 2.97432  Sterimol/B3: 3.23853
  Sterimol/B4: 8.39808  Sterimol/L: 13.8828 
 
 Surface and Volume Properties
  Accessible surface: 478.677  Positive charged surface: 363.058  Negative charged surface: 115.619  Volume: 238.125
  Hydrophobic surface: 339.412  Hydrophilic surface: 139.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00416287
ASINEX-ZINC04967457