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PUBCHEM-ZINC05411440

MMsINC code: MMs03260477

Type: Ionized
Formula: C8H14N6O4
SMILES:   O1C(CO)C(O)C([O-])C1n1nc(nc1N)C(=[NH2+])N
InChI:   InChI=1/C8H13N6O4/c9-5(10)6-12-8(11)14(13-6)7-4(17)3(16)2(1-15)18-7/h2-4,7,15-16H,1H2,(H3,9,10)(H2,11,12,13)/q-1/p+1/t2-,3-,4-,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.1479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.238 g/mol  logS: -0.09643  SlogP: -4.5301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635012  Sterimol/B1: 2.29243  Sterimol/B2: 2.95291  Sterimol/B3: 3.91463
  Sterimol/B4: 7.19615  Sterimol/L: 12.6708 
 
 Surface and Volume Properties
  Accessible surface: 435.172  Positive charged surface: 311.824  Negative charged surface: 123.349  Volume: 212.25
  Hydrophobic surface: 111.802  Hydrophilic surface: 323.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 2
  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: 0

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MMs03260476
PUBCHEM-ZINC05411440