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NCID-ZINC05395595

 MMsINC code: MMs02458887
Type: Ionized
Formula: C15H22N6O4
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(N3CC[NH+](CC3)C)c2nc1
InChI:   InChI=1/C15H21N6O4/c1-19-2-4-20(5-3-19)13-10-14(17-7-16-13)21(8-18-10)15-12(24)11(23)9(6-22)25-15/h7-9,11-12,15,22-23H,2-6H2,1H3/q-1/p+1/t9-,11+,12+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.379 g/mol  logS: -1.26307  SlogP: -2.6938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683057  Sterimol/B1: 2.67393  Sterimol/B2: 3.55779  Sterimol/B3: 5.03145
  Sterimol/B4: 6.9022  Sterimol/L: 17.3408 
 
 Surface and Volume Properties
  Accessible surface: 577.341  Positive charged surface: 477.182  Negative charged surface: 100.159  Volume: 315.875
  Hydrophobic surface: 335.785  Hydrophilic surface: 241.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 1
  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:


MMs02458886
NCID-ZINC05395595