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PUBCHEM-ZINC06159512

 MMsINC code: MMs03570626
Type: Neutral
Formula: C8H11N3O3
SMILES:   O=C1NC(=O)NC(NC(=O)C(C)C)=C1
InChI:   InChI=1/C8H11N3O3/c1-4(2)7(13)9-5-3-6(12)11-8(14)10-5/h3-4H,1-2H3,(H3,9,10,11,12,13,14)

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Potential Energy
Epot(MMFF94)=-28.4815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.194 g/mol  logS: -1.35128  SlogP: -0.5606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445023  Sterimol/B1: 2.66401  Sterimol/B2: 3.1709  Sterimol/B3: 3.35297
  Sterimol/B4: 4.86994  Sterimol/L: 12.1051 
 
 Surface and Volume Properties
  Accessible surface: 379.77  Positive charged surface: 232.183  Negative charged surface: 147.587  Volume: 173
  Hydrophobic surface: 151.73  Hydrophilic surface: 228.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.