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NCID-ZINC05372002

 MMsINC code: MMs02456262
Type: Neutral
Formula: C4H7N3O4
SMILES:   O=C(NO)C1NC1C(=O)NO
InChI:   InChI=1/C4H7N3O4/c8-3(6-10)1-2(5-1)4(9)7-11/h1-2,5,10-11H,(H,6,8)(H,7,9)/t1-,2+

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Potential Energy
Epot(MMFF94)=76.8425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.117 g/mol  logS: 0.32978  SlogP: -2.6624  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.273821  Sterimol/B1: 2.39657  Sterimol/B2: 3.17672  Sterimol/B3: 3.63171
  Sterimol/B4: 4.89934  Sterimol/L: 8.56447 
 
 Surface and Volume Properties
  Accessible surface: 319.258  Positive charged surface: 186.072  Negative charged surface: 133.186  Volume: 126.875
  Hydrophobic surface: 58.8759  Hydrophilic surface: 260.3821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.