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NCID-ZINC01719410

 MMsINC code: MMs02344563
Type: Neutral
Formula: C10H8N2O4
SMILES:   OC(=O)Cc1[nH]c2c(c1)cccc2[N+](=O)[O-]
InChI:   InChI=1/C10H8N2O4/c13-9(14)5-7-4-6-2-1-3-8(12(15)16)10(6)11-7/h1-4,11H,5H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=46.1879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.184 g/mol  logS: -2.6488  SlogP: 1.70317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580319  Sterimol/B1: 3.10084  Sterimol/B2: 3.10773  Sterimol/B3: 3.11486
  Sterimol/B4: 6.24249  Sterimol/L: 12.3068 
 
 Surface and Volume Properties
  Accessible surface: 400.065  Positive charged surface: 193.989  Negative charged surface: 199.943  Volume: 183.875
  Hydrophobic surface: 211.601  Hydrophilic surface: 188.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs02344564
NCID-ZINC01719410