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APOLLO-ZINC02144697

 MMsINC code: MMs00050330
Type: Neutral
Formula: C10H8N2O4
SMILES:   OC(=O)c1[n+]([O-])c2c([n+]([O-])c1C)cccc2
InChI:   InChI=1/C10H8N2O4/c1-6-9(10(13)14)12(16)8-5-3-2-4-7(8)11(6)15/h2-5H,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=51.1174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.184 g/mol  logS: -1.78637  SlogP: 0.11322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302103  Sterimol/B1: 2.76366  Sterimol/B2: 2.76691  Sterimol/B3: 2.9476
  Sterimol/B4: 6.22051  Sterimol/L: 11.3711 
 
 Surface and Volume Properties
  Accessible surface: 389.741  Positive charged surface: 181.429  Negative charged surface: 208.311  Volume: 183.625
  Hydrophobic surface: 245.156  Hydrophilic surface: 144.585
 
 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


MMs00050331
APOLLO-ZINC02144697