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PUBCHEM-ZINC04202356

 MMsINC code: MMs03098730
Type: Ionized
Formula: C11H9N2O2-
SMILES:   O=C([O-])C(N)c1nc2c(cc1)cccc2
InChI:   InChI=1/C11H10N2O2/c12-10(11(14)15)9-6-5-7-3-1-2-4-8(7)13-9/h1-6,10H,12H2,(H,14,15)/p-1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.205 g/mol  logS: -2.04755  SlogP: 0.08  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469329  Sterimol/B1: 2.99812  Sterimol/B2: 3.15431  Sterimol/B3: 4.01127
  Sterimol/B4: 4.43903  Sterimol/L: 11.8991 
 
 Surface and Volume Properties
  Accessible surface: 391.067  Positive charged surface: 195.116  Negative charged surface: 190.257  Volume: 186.875
  Hydrophobic surface: 248.191  Hydrophilic surface: 142.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03098729
PUBCHEM-ZINC04202356