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NCID-ZINC05538940

MMsINC code: MMs02471053

Type: Neutral
Formula: C14H20N6O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1CC(=O)NCC
InChI:   InChI=1/C14H20N6O5/c1-2-16-8(22)3-7-19-9-12(15)17-5-18-13(9)20(7)14-11(24)10(23)6(4-21)25-14/h5-6,10-11,14,21,23-24H,2-4H2,1H3,(H,16,22)(H2,15,17,18)/t6-,10+,11+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.351 g/mol  logS: -1.32931  SlogP: -2.20593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171609  Sterimol/B1: 4.07859  Sterimol/B2: 4.60341  Sterimol/B3: 5.18926
  Sterimol/B4: 7.34045  Sterimol/L: 14.3974 
 
 Surface and Volume Properties
  Accessible surface: 580.649  Positive charged surface: 449.86  Negative charged surface: 130.789  Volume: 307.25
  Hydrophobic surface: 240.606  Hydrophilic surface: 340.043
 
 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


MMs02471054
NCID-ZINC05538940