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ASINEX-ZINC02289354

 MMsINC code: MMs00267734
Type: Neutral
Formula: C12H17N3O5
SMILES:   O=C1N(CC(O)CN2C(=O)CCC2=O)C(=O)NC1(C)C
InChI:   InChI=1/C12H17N3O5/c1-12(2)10(19)15(11(20)13-12)6-7(16)5-14-8(17)3-4-9(14)18/h7,16H,3-6H2,1-2H3,(H,13,20)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=-1.7436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.284 g/mol  logS: -0.85294  SlogP: -1.1733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103958  Sterimol/B1: 3.02641  Sterimol/B2: 3.9219  Sterimol/B3: 3.96727
  Sterimol/B4: 4.10051  Sterimol/L: 14.6319 
 
 Surface and Volume Properties
  Accessible surface: 489.74  Positive charged surface: 312.551  Negative charged surface: 177.188  Volume: 253.5
  Hydrophobic surface: 265.54  Hydrophilic surface: 224.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.