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ENAMINE-ZINC03069142

 MMsINC code: MMs01289536
Type: Neutral
Formula: C10H11N3O5
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C\C=N\NC(=O)C(O)C
InChI:   InChI=1/C10H11N3O5/c1-7(14)10(15)12-11-6-2-3-8-4-5-9(18-8)13(16)17/h2-7,14H,1H3,(H,12,15)/b3-2+,11-6+/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=92.6917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.214 g/mol  logS: -3.2538  SlogP: 0.6838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144463  Sterimol/B1: 2.37517  Sterimol/B2: 3.59767  Sterimol/B3: 3.61643
  Sterimol/B4: 5.33432  Sterimol/L: 17.1336 
 
 Surface and Volume Properties
  Accessible surface: 500.613  Positive charged surface: 252.352  Negative charged surface: 248.261  Volume: 219.5
  Hydrophobic surface: 235.131  Hydrophilic surface: 265.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.