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MAYBRIDGE-ZINC00129626

 MMsINC code: MMs02136951
Type: Ionized
Formula: C8H9N2O3-
SMILES:   O=C([O-])c1c(cc(nc1NO)C)C
InChI:   InChI=1/C8H10N2O3/c1-4-3-5(2)9-7(10-13)6(4)8(11)12/h3,13H,1-2H3,(H,9,10)(H,11,12)/p-1

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Potential Energy
Epot(MMFF94)=22.4075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.171 g/mol  logS: -0.97943  SlogP: -0.13696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329494  Sterimol/B1: 2.38416  Sterimol/B2: 2.38496  Sterimol/B3: 2.44572
  Sterimol/B4: 7.64091  Sterimol/L: 10.4278 
 
 Surface and Volume Properties
  Accessible surface: 353.705  Positive charged surface: 192.003  Negative charged surface: 161.702  Volume: 164
  Hydrophobic surface: 195.948  Hydrophilic surface: 157.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02136950
MAYBRIDGE-ZINC00129626