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NCID-ZINC01599752

 MMsINC code: MMs02252994
Type: Neutral
Formula: C7H9N3O3
SMILES:   O=C1NC(=O)NC=C1N(CC)C=O
InChI:   InChI=1/C7H9N3O3/c1-2-10(4-11)5-3-8-7(13)9-6(5)12/h3-4H,2H2,1H3,(H2,8,9,12,13)

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Potential Energy
Epot(MMFF94)=18.1125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.167 g/mol  logS: -0.76867  SlogP: -0.8545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216584  Sterimol/B1: 2.17527  Sterimol/B2: 3.56729  Sterimol/B3: 3.83577
  Sterimol/B4: 5.09791  Sterimol/L: 10.7141 
 
 Surface and Volume Properties
  Accessible surface: 355.804  Positive charged surface: 220.911  Negative charged surface: 134.893  Volume: 159.5
  Hydrophobic surface: 127.984  Hydrophilic surface: 227.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.