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ASINEX-ZINC04986604

 MMsINC code: MMs00423312
Type: Neutral
Formula: C12H14N2O3
SMILES:   O=C1N(c2cc(ccc2N1CC)C(O)=O)CC
InChI:   InChI=1/C12H14N2O3/c1-3-13-9-6-5-8(11(15)16)7-10(9)14(4-2)12(13)17/h5-7H,3-4H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.255 g/mol  logS: -2.01839  SlogP: 2.171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784109  Sterimol/B1: 2.16268  Sterimol/B2: 2.30885  Sterimol/B3: 3.44529
  Sterimol/B4: 8.18577  Sterimol/L: 12.4213 
 
 Surface and Volume Properties
  Accessible surface: 444.996  Positive charged surface: 289.232  Negative charged surface: 155.765  Volume: 220.625
  Hydrophobic surface: 268.211  Hydrophilic surface: 176.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00423313
ASINEX-ZINC04986604