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APOLLO-ZINC02144697

 MMsINC code: MMs00050331
Type: Ionized
Formula: C10H7N2O4-
SMILES:   O=C([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)/p-1

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Potential Energy
Epot(MMFF94)=34.5756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.176 g/mol  logS: -2.04682  SlogP: -1.22148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274854  Sterimol/B1: 2.94655  Sterimol/B2: 2.94774  Sterimol/B3: 3.13386
  Sterimol/B4: 5.86547  Sterimol/L: 10.8562 
 
 Surface and Volume Properties
  Accessible surface: 384.398  Positive charged surface: 153.253  Negative charged surface: 231.146  Volume: 184.5
  Hydrophobic surface: 246.357  Hydrophilic surface: 138.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00050330
APOLLO-ZINC02144697