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NCID-ZINC01688753

 MMsINC code: MMs02321353
Type: Neutral
Formula: C8H10N4O3
SMILES:   O=C(Nc1nc[n+]([O-])c(NC(=O)C)c1)C
InChI:   InChI=1/C8H10N4O3/c1-5(13)10-7-3-8(11-6(2)14)12(15)4-9-7/h3-4H,1-2H3,(H,11,14)(H,9,10,13)

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Potential Energy
Epot(MMFF94)=59.1698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.193 g/mol  logS: -1.66245  SlogP: -0.3682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134421  Sterimol/B1: 2.38501  Sterimol/B2: 2.45332  Sterimol/B3: 2.46295
  Sterimol/B4: 6.1329  Sterimol/L: 13.4391 
 
 Surface and Volume Properties
  Accessible surface: 410.275  Positive charged surface: 254.945  Negative charged surface: 155.329  Volume: 181.75
  Hydrophobic surface: 211.073  Hydrophilic surface: 199.202
 
 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.