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CHEMBLOCK-ZINC00051581

 MMsINC code: MMs00489315
Type: Neutral
Formula: C10H10N2O2
SMILES:   OC(=O)CCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C10H10N2O2/c13-10(14)6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6H2,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.7212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.202 g/mol  logS: -1.54919  SlogP: 1.58007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333664  Sterimol/B1: 2.5408  Sterimol/B2: 3.41373  Sterimol/B3: 3.42902
  Sterimol/B4: 4.3598  Sterimol/L: 13.8175 
 
 Surface and Volume Properties
  Accessible surface: 398.545  Positive charged surface: 244.986  Negative charged surface: 153.559  Volume: 178.375
  Hydrophobic surface: 256.924  Hydrophilic surface: 141.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00489316
CHEMBLOCK-ZINC00051581