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NCID-ZINC04802851

 MMsINC code: MMs02407738
Type: Neutral
Formula: C15H26N4O8
SMILES:   O=C1N(CC)C(=O)N(CCC)C(N)=C1NC(=O)C(O)C(O)C(O)C(O)CO
InChI:   InChI=1/C15H26N4O8/c1-3-5-19-12(16)8(14(26)18(4-2)15(19)27)17-13(25)11(24)10(23)9(22)7(21)6-20/h7,9-11,20-24H,3-6,16H2,1-2H3,(H,17,25)/t7-,9-,10+,11+/m1/s1

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Potential Energy
Epot(MMFF94)=99.7099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.393 g/mol  logS: -0.3288  SlogP: -3.6396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575359  Sterimol/B1: 2.15948  Sterimol/B2: 3.09179  Sterimol/B3: 4.72054
  Sterimol/B4: 9.61378  Sterimol/L: 18.2093 
 
 Surface and Volume Properties
  Accessible surface: 631.636  Positive charged surface: 441.867  Negative charged surface: 189.769  Volume: 340.375
  Hydrophobic surface: 281.945  Hydrophilic surface: 349.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.