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PUBCHEM-ZINC05420384

 MMsINC code: MMs03263809
Type: Ionized
Formula: C16H19N4O5+
SMILES:   O1C(C)C(N=C1c1cccc(O)c1O)C(=O)N(O)CCc1[nH+]c[nH]c1
InChI:   InChI=1/C16H18N4O5/c1-9-13(16(23)20(24)6-5-10-7-17-8-18-10)19-15(25-9)11-3-2-4-12(21)14(11)22/h2-4,7-9,13,21-22,24H,5-6H2,1H3,(H,17,18)/p+1/t9-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.351 g/mol  logS: -2.15161  SlogP: 0.23437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652092  Sterimol/B1: 2.248  Sterimol/B2: 2.76179  Sterimol/B3: 5.14215
  Sterimol/B4: 6.5367  Sterimol/L: 18.3524 
 
 Surface and Volume Properties
  Accessible surface: 584.196  Positive charged surface: 430.432  Negative charged surface: 153.764  Volume: 311.25
  Hydrophobic surface: 311.056  Hydrophilic surface: 273.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03263808
PUBCHEM-ZINC05420384