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IBS-ZINC02105819

 MMsINC code: MMs01786249
Type: Neutral
Formula: C16H21N5O7
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1N1c2ncnc(N)c2NC1
InChI:   InChI=1/C16H21N5O7/c1-7(22)25-4-10-12(26-8(2)23)13(27-9(3)24)16(28-10)21-6-20-11-14(17)18-5-19-15(11)21/h5,10,12-13,16,20H,4,6H2,1-3H3,(H2,17,18,19)/t10-,12-,13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.372 g/mol  logS: -1.62815  SlogP: -0.6004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103871  Sterimol/B1: 2.18507  Sterimol/B2: 3.48323  Sterimol/B3: 4.156
  Sterimol/B4: 10.2886  Sterimol/L: 15.4982 
 
 Surface and Volume Properties
  Accessible surface: 646.213  Positive charged surface: 454.849  Negative charged surface: 191.364  Volume: 341.625
  Hydrophobic surface: 380.512  Hydrophilic surface: 265.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: no related molecules available.