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ASINEX-ZINC02527392

 MMsINC code: MMs00274395
Type: Neutral
Formula: C10H12N2O2
SMILES:   OC(=O)c1cc(ncc1)N1CCCC1
InChI:   InChI=1/C10H12N2O2/c13-10(14)8-3-4-11-9(7-8)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7637 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: 0.0516959  Sterimol/B1: 2.57811  Sterimol/B2: 3.33913  Sterimol/B3: 3.36322
  Sterimol/B4: 5.18121  Sterimol/L: 12.6167 
 
 Surface and Volume Properties
  Accessible surface: 390.237  Positive charged surface: 288.085  Negative charged surface: 102.153  Volume: 184.375
  Hydrophobic surface: 266.874  Hydrophilic surface: 123.363
 
 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


MMs00274396
ASINEX-ZINC02527392