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PUBCHEM-ZINC06755935

 MMsINC code: MMs03851984
Type: Neutral
Formula: C8H11N3O3
SMILES:   O=C1NC(=O)NC(NC(=O)CCC)=C1
InChI:   InChI=1/C8H11N3O3/c1-2-3-6(12)9-5-4-7(13)11-8(14)10-5/h4H,2-3H2,1H3,(H3,9,10,11,12,13,14)

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Potential Energy
Epot(MMFF94)=-32.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.194 g/mol  logS: -1.66473  SlogP: -0.4165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189304  Sterimol/B1: 2.37602  Sterimol/B2: 2.47217  Sterimol/B3: 3.8845
  Sterimol/B4: 4.3047  Sterimol/L: 13.4059 
 
 Surface and Volume Properties
  Accessible surface: 389.658  Positive charged surface: 245.766  Negative charged surface: 143.892  Volume: 172.625
  Hydrophobic surface: 165.783  Hydrophilic surface: 223.875
 
 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.