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NCID-ZINC05352167

MMsINC code: MMs02454230

Type: Neutral
Formula: C13H21N7O4
SMILES:   O1C(CO)C(O)C(O)C1n1nnc2c1nc(nc2NCCCC)N
InChI:   InChI=1/C13H21N7O4/c1-2-3-4-15-10-7-11(17-13(14)16-10)20(19-18-7)12-9(23)8(22)6(5-21)24-12/h6,8-9,12,21-23H,2-5H2,1H3,(H3,14,15,16,17)/t6-,8+,9-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.6035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.356 g/mol  logS: -1.75716  SlogP: -1.2775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455586  Sterimol/B1: 2.39519  Sterimol/B2: 3.7347  Sterimol/B3: 4.24819
  Sterimol/B4: 7.22557  Sterimol/L: 18.84 
 
 Surface and Volume Properties
  Accessible surface: 606.259  Positive charged surface: 449.828  Negative charged surface: 156.432  Volume: 300.875
  Hydrophobic surface: 258.561  Hydrophilic surface: 347.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs02454231
NCID-ZINC05352167