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NCID-ZINC04772239

 MMsINC code: MMs02403024
Type: Neutral
Formula: C7H7N5O2
SMILES:   O=C1NC(=Nc2[n+]([O-])cc(nc12)C)N
InChI:   InChI=1/C7H7N5O2/c1-3-2-12(14)5-4(9-3)6(13)11-7(8)10-5/h2H,1H3,(H3,8,10,11,13)

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Potential Energy
Epot(MMFF94)=19.7309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.166 g/mol  logS: -0.73324  SlogP: -1.28698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00991319  Sterimol/B1: 2.09816  Sterimol/B2: 2.5121  Sterimol/B3: 4.03674
  Sterimol/B4: 5.36111  Sterimol/L: 11.6813 
 
 Surface and Volume Properties
  Accessible surface: 359.494  Positive charged surface: 210.348  Negative charged surface: 149.146  Volume: 158.125
  Hydrophobic surface: 126.723  Hydrophilic surface: 232.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.