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PUBCHEM-ZINC05421770

MMsINC code: MMs03264454

Type: Neutral
Formula: C16H20N6O4
SMILES:   O1C(C(=O)N)C(O)C(O)C1n1c2nc(nc(N)c2nc1)C#CCCCC
InChI:   InChI=1/C16H20N6O4/c1-2-3-4-5-6-8-20-13(17)9-15(21-8)22(7-19-9)16-11(24)10(23)12(26-16)14(18)25/h7,10-12,16,23-24H,2-4H2,1H3,(H2,18,25)(H2,17,20,21)/t10-,11+,12-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.2206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.374 g/mol  logS: -4.04387  SlogP: -0.849792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331485  Sterimol/B1: 1.969  Sterimol/B2: 2.90393  Sterimol/B3: 3.43909
  Sterimol/B4: 10.3659  Sterimol/L: 17.7185 
 
 Surface and Volume Properties
  Accessible surface: 640.55  Positive charged surface: 453.11  Negative charged surface: 187.441  Volume: 327.875
  Hydrophobic surface: 286.636  Hydrophilic surface: 353.914
 
 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


MMs03264455
PUBCHEM-ZINC05421770