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NCID-ZINC05047538

 MMsINC code: MMs02432176
Type: Neutral
Formula: C16H25N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NCCCCCC)c2nc1
InChI:   InChI=1/C16H25N5O4/c1-2-3-4-5-6-17-14-11-15(19-8-18-14)21(9-20-11)16-13(24)12(23)10(7-22)25-16/h8-10,12-13,16,22-24H,2-7H2,1H3,(H,17,18,19)/t10-,12+,13-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.407 g/mol  logS: -3.1129  SlogP: 0.5255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248394  Sterimol/B1: 3.33314  Sterimol/B2: 3.39764  Sterimol/B3: 3.65519
  Sterimol/B4: 6.32217  Sterimol/L: 21.2877 
 
 Surface and Volume Properties
  Accessible surface: 646.738  Positive charged surface: 523.324  Negative charged surface: 123.414  Volume: 330.375
  Hydrophobic surface: 381.465  Hydrophilic surface: 265.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02432177
NCID-ZINC05047538