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ASINEX-ZINC00075083

 MMsINC code: MMs00069878
Type: Neutral
Formula: C12H14N2O3
SMILES:   O(C)c1cc2c([nH]c(C(O)=O)c2CCN)cc1
InChI:   InChI=1/C12H14N2O3/c1-17-7-2-3-10-9(6-7)8(4-5-13)11(14-10)12(15)16/h2-3,6,14H,4-5,13H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.255 g/mol  logS: -1.57387  SlogP: 1.37587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406992  Sterimol/B1: 2.72712  Sterimol/B2: 2.76489  Sterimol/B3: 4.03969
  Sterimol/B4: 5.79396  Sterimol/L: 12.7028 
 
 Surface and Volume Properties
  Accessible surface: 448.726  Positive charged surface: 316.632  Negative charged surface: 127.084  Volume: 220.25
  Hydrophobic surface: 257.492  Hydrophilic surface: 191.234
 
 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: no related molecules available.