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NCID-ZINC01680864

 MMsINC code: MMs02314884
Type: Neutral
Formula: C10H6N2O4
SMILES:   OC(=O)c1nc2c(cc1)c([N+](=O)[O-])ccc2
InChI:   InChI=1/C10H6N2O4/c13-10(14)8-5-4-6-7(11-8)2-1-3-9(6)12(15)16/h1-5H,(H,13,14)

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Potential Energy
Epot(MMFF94)=75.6046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.168 g/mol  logS: -2.88597  SlogP: 1.8412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00536972  Sterimol/B1: 2.41809  Sterimol/B2: 2.47635  Sterimol/B3: 2.52087
  Sterimol/B4: 6.44519  Sterimol/L: 12.0201 
 
 Surface and Volume Properties
  Accessible surface: 378.756  Positive charged surface: 161.066  Negative charged surface: 212.283  Volume: 179.5
  Hydrophobic surface: 180.276  Hydrophilic surface: 198.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02314885
NCID-ZINC01680864