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PUBCHEM-ZINC04146798

 MMsINC code: MMs03093965
Type: Neutral
Formula: C8H13N3O3
SMILES:   O=C1N(CCC1)CC(=O)NCC(=O)N
InChI:   InChI=1/C8H13N3O3/c9-6(12)4-10-7(13)5-11-3-1-2-8(11)14/h1-5H2,(H2,9,12)(H,10,13)

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Potential Energy
Epot(MMFF94)=30.1496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.21 g/mol  logS: -0.34078  SlogP: -1.7897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747535  Sterimol/B1: 2.5824  Sterimol/B2: 3.36916  Sterimol/B3: 3.45788
  Sterimol/B4: 4.65836  Sterimol/L: 13.6989 
 
 Surface and Volume Properties
  Accessible surface: 410.054  Positive charged surface: 294.997  Negative charged surface: 115.057  Volume: 181.75
  Hydrophobic surface: 205.386  Hydrophilic surface: 204.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.