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PUBCHEM-ZINC00345701

 MMsINC code: MMs02660168
Type: Ionized
Formula: C11H10NO2-
SMILES:   O=C([O-])Cc1n(c2c(c1)cccc2)C
InChI:   InChI=1/C11H11NO2/c1-12-9(7-11(13)14)6-8-4-2-3-5-10(8)12/h2-6H,7H2,1H3,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.206 g/mol  logS: -2.01303  SlogP: 0.82987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616889  Sterimol/B1: 2.19307  Sterimol/B2: 2.48513  Sterimol/B3: 3.62768
  Sterimol/B4: 6.06547  Sterimol/L: 11.4073 
 
 Surface and Volume Properties
  Accessible surface: 374.733  Positive charged surface: 204.503  Negative charged surface: 165.076  Volume: 184.125
  Hydrophobic surface: 290.225  Hydrophilic surface: 84.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02660167
PUBCHEM-ZINC00345701