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OAKWOOD-ZINC04243575

 MMsINC code: MMs02548761
Type: Ionized
Formula: C16H20N5O5-
SMILES:   O(C(C)(C)C)C(=O)Nc1cc(n(c1)C)C(=O)Nc1nc(n(c1)C)C(=O)[O-]
InChI:   InChI=1/C16H21N5O5/c1-16(2,3)26-15(25)17-9-6-10(20(4)7-9)13(22)19-11-8-21(5)12(18-11)14(23)24/h6-8H,1-5H3,(H,17,25)(H,19,22)(H,23,24)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.366 g/mol  logS: -1.97672  SlogP: 1.4398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246404  Sterimol/B1: 2.39133  Sterimol/B2: 4.38964  Sterimol/B3: 4.9051
  Sterimol/B4: 8.61708  Sterimol/L: 18.233 
 
 Surface and Volume Properties
  Accessible surface: 634.837  Positive charged surface: 414.495  Negative charged surface: 220.341  Volume: 332
  Hydrophobic surface: 353.956  Hydrophilic surface: 280.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02548760
OAKWOOD-ZINC04243575