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PUBCHEM-ZINC06693192

 MMsINC code: MMs03840931
Type: Neutral
Formula: C9H13N3O3
SMILES:   O=C1NC(=O)NC(NC(=O)CC(C)C)=C1
InChI:   InChI=1/C9H13N3O3/c1-5(2)3-7(13)10-6-4-8(14)12-9(15)11-6/h4-5H,3H2,1-2H3,(H3,10,11,12,13,14,15)

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Potential Energy
Epot(MMFF94)=-23.8533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.221 g/mol  logS: -2.17995  SlogP: -0.1705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414284  Sterimol/B1: 2.43435  Sterimol/B2: 3.08933  Sterimol/B3: 3.57551
  Sterimol/B4: 5.0414  Sterimol/L: 13.5034 
 
 Surface and Volume Properties
  Accessible surface: 414.691  Positive charged surface: 263.492  Negative charged surface: 151.2  Volume: 191.375
  Hydrophobic surface: 178.458  Hydrophilic surface: 236.233
 
 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.