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ASINEX-ZINC02289355

 MMsINC code: MMs00267735
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-/m0/s1

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Potential Energy
Epot(MMFF94)=-1.5402 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: 0.101159  Sterimol/B1: 2.28808  Sterimol/B2: 2.60034  Sterimol/B3: 4.45763
  Sterimol/B4: 5.75962  Sterimol/L: 14.6681 
 
 Surface and Volume Properties
  Accessible surface: 491.517  Positive charged surface: 310.296  Negative charged surface: 181.221  Volume: 251.625
  Hydrophobic surface: 267.975  Hydrophilic surface: 223.542
 
 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.