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PUBCHEM-ZINC05599625

 MMsINC code: MMs03319623
Type: Ionized
Formula: C15H17N6O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1cc(c2c1ncnc2\N=C\N(C)C)C#N
InChI:   InChI=1/C15H17N6O4/c1-20(2)7-19-13-10-8(3-16)4-21(14(10)18-6-17-13)15-12(24)11(23)9(5-22)25-15/h4,6-7,9,11-12,15,22-23H,5H2,1-2H3/q-1/b19-7+/t9-,11+,12+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.339 g/mol  logS: -2.09416  SlogP: -0.330416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470926  Sterimol/B1: 3.81492  Sterimol/B2: 4.0684  Sterimol/B3: 4.09936
  Sterimol/B4: 6.70704  Sterimol/L: 17.3568 
 
 Surface and Volume Properties
  Accessible surface: 579.111  Positive charged surface: 422.963  Negative charged surface: 150.543  Volume: 310
  Hydrophobic surface: 313.462  Hydrophilic surface: 265.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03319622
PUBCHEM-ZINC05599625