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IFLAB-ZINC02712772

 MMsINC code: MMs01999682
Type: Neutral
Formula: C7H9N3O3
SMILES:   O=C1NC(=O)NC(=C1)CC(=O)NC
InChI:   InChI=1/C7H9N3O3/c1-8-5(11)2-4-3-6(12)10-7(13)9-4/h3H,2H2,1H3,(H,8,11)(H2,9,10,12,13)

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Potential Energy
Epot(MMFF94)=-15.3453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.167 g/mol  logS: -0.76634  SlogP: -1.1542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105644  Sterimol/B1: 2.26781  Sterimol/B2: 3.93924  Sterimol/B3: 3.94622
  Sterimol/B4: 4.12158  Sterimol/L: 11.9107 
 
 Surface and Volume Properties
  Accessible surface: 368.979  Positive charged surface: 250.896  Negative charged surface: 118.084  Volume: 158.125
  Hydrophobic surface: 158.946  Hydrophilic surface: 210.033
 
 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.