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PUBCHEM-ZINC05996291

 MMsINC code: MMs03480259
Type: Neutral
Formula: C8H15N3O4
SMILES:   OC(=O)C(N(C(=O)CNC)C)C(=O)CN
InChI:   InChI=1/C8H15N3O4/c1-10-4-6(13)11(2)7(8(14)15)5(12)3-9/h7,10H,3-4,9H2,1-2H3,(H,14,15)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=71.4575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.225 g/mol  logS: 0.55739  SlogP: -2.3548  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11711  Sterimol/B1: 3.23817  Sterimol/B2: 3.28621  Sterimol/B3: 3.81051
  Sterimol/B4: 5.04517  Sterimol/L: 13.4008 
 
 Surface and Volume Properties
  Accessible surface: 427.83  Positive charged surface: 336.033  Negative charged surface: 91.7973  Volume: 198.375
  Hydrophobic surface: 206.129  Hydrophilic surface: 221.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.