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ASINEX-ZINC01812787

 MMsINC code: MMs00258333
Type: Neutral
Formula: C10H13N3O3
SMILES:   OCCCNC(=O)c1ccc(nc1)\C=N\O
InChI:   InChI=1/C10H13N3O3/c14-5-1-4-11-10(15)8-2-3-9(7-13-16)12-6-8/h2-3,6-7,14,16H,1,4-5H2,(H,11,15)/b13-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.232 g/mol  logS: -0.24635  SlogP: 0.0019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101262  Sterimol/B1: 2.37439  Sterimol/B2: 2.37636  Sterimol/B3: 2.52735
  Sterimol/B4: 6.04596  Sterimol/L: 16.6561 
 
 Surface and Volume Properties
  Accessible surface: 459.854  Positive charged surface: 321.318  Negative charged surface: 138.536  Volume: 208.375
  Hydrophobic surface: 245.477  Hydrophilic surface: 214.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.