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ASINEX-ZINC04837871

 MMsINC code: MMs00376397
Type: Neutral
Formula: C8H12N2O3
SMILES:   O=C1NC(=O)NC=C1COCCC
InChI:   InChI=1/C8H12N2O3/c1-2-3-13-5-6-4-9-8(12)10-7(6)11/h4H,2-3,5H2,1H3,(H2,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.195 g/mol  logS: -1.09426  SlogP: 0.1363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248601  Sterimol/B1: 2.37591  Sterimol/B2: 2.37825  Sterimol/B3: 3.61663
  Sterimol/B4: 4.32373  Sterimol/L: 13.6283 
 
 Surface and Volume Properties
  Accessible surface: 391.777  Positive charged surface: 263.141  Negative charged surface: 128.635  Volume: 171.125
  Hydrophobic surface: 204.71  Hydrophilic surface: 187.067
 
 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: no related molecules available.