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NCID-ZINC01696097

 MMsINC code: MMs02326906
Type: Neutral
Formula: C7H9N3O3
SMILES:   O=C1NC(=O)NC=C1CNC(=O)C
InChI:   InChI=1/C7H9N3O3/c1-4(11)8-2-5-3-9-7(13)10-6(5)12/h3H,2H2,1H3,(H,8,11)(H2,9,10,12,13)

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Potential Energy
Epot(MMFF94)=-24.6846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.167 g/mol  logS: -0.60257  SlogP: -1.1542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107037  Sterimol/B1: 2.26662  Sterimol/B2: 3.74947  Sterimol/B3: 3.83052
  Sterimol/B4: 4.15046  Sterimol/L: 12.5736 
 
 Surface and Volume Properties
  Accessible surface: 365.523  Positive charged surface: 218.671  Negative charged surface: 146.852  Volume: 156.875
  Hydrophobic surface: 151.066  Hydrophilic surface: 214.457
 
 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.