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PUBCHEM-ZINC03924406

 MMsINC code: MMs03084698
Type: Neutral
Formula: C17H21N4O4+
SMILES:   Oc1c(\C=N\Nc2ncccc2)c(c[n+](CC(OCC)=O)c1C)CO
InChI:   InChI=1/C17H20N4O4/c1-3-25-16(23)10-21-9-13(11-22)14(17(24)12(21)2)8-19-20-15-6-4-5-7-18-15/h4-9,22,24H,3,10-11H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.379 g/mol  logS: -1.12935  SlogP: 1.41732  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0391593  Sterimol/B1: 2.49471  Sterimol/B2: 3.44958  Sterimol/B3: 4.76393
  Sterimol/B4: 8.03245  Sterimol/L: 19.4752 
 
 Surface and Volume Properties
  Accessible surface: 636.166  Positive charged surface: 471.682  Negative charged surface: 164.484  Volume: 326.875
  Hydrophobic surface: 419.765  Hydrophilic surface: 216.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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.