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ASINEX-ZINC00267962

 MMsINC code: MMs00103678
Type: Neutral
Formula: C10H12N2O3
SMILES:   OC(=O)CCC(=O)NCc1cccnc1
InChI:   InChI=1/C10H12N2O3/c13-9(3-4-10(14)15)12-7-8-2-1-5-11-6-8/h1-2,5-6H,3-4,7H2,(H,12,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.87651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.217 g/mol  logS: -0.03255  SlogP: 0.829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648274  Sterimol/B1: 2.4346  Sterimol/B2: 2.83492  Sterimol/B3: 3.91977
  Sterimol/B4: 4.48448  Sterimol/L: 15.3573 
 
 Surface and Volume Properties
  Accessible surface: 432.551  Positive charged surface: 299.529  Negative charged surface: 133.021  Volume: 194.625
  Hydrophobic surface: 265.798  Hydrophilic surface: 166.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00103679
ASINEX-ZINC00267962