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PUBCHEM-ZINC02001035

 MMsINC code: MMs02843321
Type: Neutral
Formula: C8H17N3O3
SMILES:   OC(=O)CCC(N)C(=O)NNC(C)C
InChI:   InChI=1/C8H17N3O3/c1-5(2)10-11-8(14)6(9)3-4-7(12)13/h5-6,10H,3-4,9H2,1-2H3,(H,11,14)(H,12,13)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=36.8285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.242 g/mol  logS: 0.11429  SlogP: -0.7923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872534  Sterimol/B1: 2.18416  Sterimol/B2: 4.09659  Sterimol/B3: 4.2533
  Sterimol/B4: 4.46697  Sterimol/L: 13.5576 
 
 Surface and Volume Properties
  Accessible surface: 445.002  Positive charged surface: 308.35  Negative charged surface: 136.652  Volume: 196.75
  Hydrophobic surface: 196.64  Hydrophilic surface: 248.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.