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ASINEX-ZINC03748714

 MMsINC code: MMs00290110
Type: Neutral
Formula: C11H12N2O2
SMILES:   OC(=O)c1[nH]c2cc(N(C)C)ccc2c1
InChI:   InChI=1/C11H12N2O2/c1-13(2)8-4-3-7-5-10(11(14)15)12-9(7)6-8/h3-6,12H,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.229 g/mol  logS: -1.72451  SlogP: 1.9321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011695  Sterimol/B1: 2.37523  Sterimol/B2: 2.5146  Sterimol/B3: 3.92982
  Sterimol/B4: 4.38829  Sterimol/L: 13.5962 
 
 Surface and Volume Properties
  Accessible surface: 411.919  Positive charged surface: 276.371  Negative charged surface: 129.462  Volume: 195.375
  Hydrophobic surface: 283.525  Hydrophilic surface: 128.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00290111
ASINEX-ZINC03748714