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IBS-ZINC05269242

 MMsINC code: MMs01936076
Type: Neutral
Formula: C12H14N2O3
SMILES:   OC(=O)c1cc(ncc1)C/1CCCC\C\1=N/O
InChI:   InChI=1/C12H14N2O3/c15-12(16)8-5-6-13-11(7-8)9-3-1-2-4-10(9)14-17/h5-7,9,17H,1-4H2,(H,15,16)/b14-10+/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.255 g/mol  logS: -1.25474  SlogP: 2.2676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122794  Sterimol/B1: 2.66026  Sterimol/B2: 3.34918  Sterimol/B3: 3.49553
  Sterimol/B4: 5.90231  Sterimol/L: 12.5451 
 
 Surface and Volume Properties
  Accessible surface: 430.929  Positive charged surface: 304.973  Negative charged surface: 125.956  Volume: 216.375
  Hydrophobic surface: 271.334  Hydrophilic surface: 159.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01936077
IBS-ZINC05269242