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NCID-ZINC06040239

MMsINC code: MMs02518485

Type: Neutral
Formula: C14H22N4O5
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)N1CCN(CC1)C
InChI:   InChI=1/C14H22N4O5/c1-16-4-6-17(7-5-16)10-2-3-18(14(22)15-10)13-12(21)11(20)9(8-19)23-13/h2-3,9,11-13,19-21H,4-8H2,1H3/t9-,11+,12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=120.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.353 g/mol  logS: 0.09284  SlogP: -1.9794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768863  Sterimol/B1: 2.48181  Sterimol/B2: 4.2208  Sterimol/B3: 4.55888
  Sterimol/B4: 5.23868  Sterimol/L: 15.739 
 
 Surface and Volume Properties
  Accessible surface: 545.744  Positive charged surface: 438.483  Negative charged surface: 107.261  Volume: 292
  Hydrophobic surface: 339.246  Hydrophilic surface: 206.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02518486
NCID-ZINC06040239