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ASINEX-ZINC00170112

 MMsINC code: MMs00083753
Type: Neutral
Formula: C10H12N2O2
SMILES:   OC(=O)c1ccc(nc1)N1CCCC1
InChI:   InChI=1/C10H12N2O2/c13-10(14)8-3-4-9(11-7-8)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.218 g/mol  logS: -0.88719  SlogP: 1.38  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526237  Sterimol/B1: 2.49999  Sterimol/B2: 2.95894  Sterimol/B3: 3.17528
  Sterimol/B4: 4.85715  Sterimol/L: 12.5434 
 
 Surface and Volume Properties
  Accessible surface: 387.013  Positive charged surface: 284.337  Negative charged surface: 102.676  Volume: 183.75
  Hydrophobic surface: 264.985  Hydrophilic surface: 122.028
 
 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


MMs00083754
ASINEX-ZINC00170112