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NCID-ZINC04758475

 MMsINC code: MMs02400745
Type: Neutral
Formula: C13H21N6O4+
SMILES:   O1C(CO)C(O)C(O)C1n1c2nc(nc([N+](C)(C)C)c2nc1)N
InChI:   InChI=1/C13H21N6O4/c1-19(2,3)11-7-10(16-13(14)17-11)18(5-15-7)12-9(22)8(21)6(4-20)23-12/h5-6,8-9,12,20-22H,4H2,1-3H3,(H2,14,16,17)/q+1/t6-,8+,9-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.349 g/mol  logS: -1.36145  SlogP: -1.6878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784339  Sterimol/B1: 2.1867  Sterimol/B2: 2.61607  Sterimol/B3: 4.59946
  Sterimol/B4: 7.37582  Sterimol/L: 15.1582 
 
 Surface and Volume Properties
  Accessible surface: 549.3  Positive charged surface: 474.834  Negative charged surface: 74.4659  Volume: 289.125
  Hydrophobic surface: 258.047  Hydrophilic surface: 291.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02400746
NCID-ZINC04758475