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ASINEX-ZINC00291181

 MMsINC code: MMs00110677
Type: Neutral
Formula: C14H11N3O6
SMILES:   O1c2c(OCC1C(=O)N\N=C\c1oc([N+](=O)[O-])cc1)cccc2
InChI:   InChI=1/C14H11N3O6/c18-14(12-8-21-10-3-1-2-4-11(10)23-12)16-15-7-9-5-6-13(22-9)17(19)20/h1-7,12H,8H2,(H,16,18)/b15-7+/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=118.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.257 g/mol  logS: -4.66725  SlogP: 1.4779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132979  Sterimol/B1: 2.96911  Sterimol/B2: 3.05685  Sterimol/B3: 3.96511
  Sterimol/B4: 4.79428  Sterimol/L: 19.1308 
 
 Surface and Volume Properties
  Accessible surface: 560.491  Positive charged surface: 286.086  Negative charged surface: 274.405  Volume: 263.75
  Hydrophobic surface: 342.599  Hydrophilic surface: 217.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.