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NCID-ZINC01617938

 MMsINC code: MMs02266906
Type: Neutral
Formula: C12H18N4O6
SMILES:   O=C1NC(=O)N(C=C1C(=O)NC(OCC)=O)CCNCCO
InChI:   InChI=1/C12H18N4O6/c1-2-22-12(21)15-10(19)8-7-16(5-3-13-4-6-17)11(20)14-9(8)18/h7,13,17H,2-6H2,1H3,(H,14,18,20)(H,15,19,21)

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Potential Energy
Epot(MMFF94)=-3.68336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.298 g/mol  logS: -0.84496  SlogP: -1.7233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284865  Sterimol/B1: 2.65851  Sterimol/B2: 3.3747  Sterimol/B3: 3.92043
  Sterimol/B4: 5.80866  Sterimol/L: 19.1121 
 
 Surface and Volume Properties
  Accessible surface: 574.704  Positive charged surface: 414.345  Negative charged surface: 160.359  Volume: 272.625
  Hydrophobic surface: 284.581  Hydrophilic surface: 290.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02266907
NCID-ZINC01617938