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FDA-ZINC03831196

 MMsINC code: MMs01727120
Type: Neutral
Formula: C12H26N4O6
SMILES:   O1C(CN)C(O)C(O)C(N)C1OC1C(O)C(O)C(N)CC1N
InChI:   InChI=1/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6+,7+,8+,9-,10-,11+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.362 g/mol  logS: 1.78872  SlogP: -5.1156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199336  Sterimol/B1: 2.56189  Sterimol/B2: 4.54875  Sterimol/B3: 5.41455
  Sterimol/B4: 5.71078  Sterimol/L: 13.1973 
 
 Surface and Volume Properties
  Accessible surface: 527.754  Positive charged surface: 438.613  Negative charged surface: 89.1416  Volume: 287.5
  Hydrophobic surface: 184.99  Hydrophilic surface: 342.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01727121
FDA-ZINC03831196