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NCID-ZINC04722218

 MMsINC code: MMs02397495
Type: Neutral
Formula: C15H22N4O5
SMILES:   O1C(CN(\N=C/c2oc([N+](=O)[O-])cc2)C1=O)CN(CCC)CCC
InChI:   InChI=1/C15H22N4O5/c1-3-7-17(8-4-2)10-13-11-18(15(20)24-13)16-9-12-5-6-14(23-12)19(21)22/h5-6,9,13H,3-4,7-8,10-11H2,1-2H3/b16-9-/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.364 g/mol  logS: -3.69883  SlogP: 2.4645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694538  Sterimol/B1: 2.45012  Sterimol/B2: 2.5778  Sterimol/B3: 4.68032
  Sterimol/B4: 8.01295  Sterimol/L: 14.4539 
 
 Surface and Volume Properties
  Accessible surface: 555.004  Positive charged surface: 357.576  Negative charged surface: 197.427  Volume: 312.625
  Hydrophobic surface: 354.783  Hydrophilic surface: 200.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02397496
NCID-ZINC04722218