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ASINEX-ZINC00974695

 MMsINC code: MMs00226980
Type: Neutral
Formula: C10H10N2O2
SMILES:   OC(=O)Cc1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C10H10N2O2/c1-6-2-3-7-8(4-6)12-9(11-7)5-10(13)14/h2-4H,5H2,1H3,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.202 g/mol  logS: -2.14119  SlogP: 1.49839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372131  Sterimol/B1: 2.6183  Sterimol/B2: 3.02215  Sterimol/B3: 3.34715
  Sterimol/B4: 4.74069  Sterimol/L: 13.4376 
 
 Surface and Volume Properties
  Accessible surface: 393.774  Positive charged surface: 246.236  Negative charged surface: 147.537  Volume: 175.875
  Hydrophobic surface: 256.299  Hydrophilic surface: 137.475
 
 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


MMs00226981
ASINEX-ZINC00974695