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IBS-ZINC00540756

 MMsINC code: MMs01750813
Type: Neutral
Formula: C16H20N4O3
SMILES:   O(CC)c1cc2c3ncnc(NCC(OC)OC)c3[nH]c2cc1
InChI:   InChI=1/C16H20N4O3/c1-4-23-10-5-6-12-11(7-10)14-15(20-12)16(19-9-18-14)17-8-13(21-2)22-3/h5-7,9,13,20H,4,8H2,1-3H3,(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.361 g/mol  logS: -3.04444  SlogP: 2.5406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291686  Sterimol/B1: 3.62323  Sterimol/B2: 3.94005  Sterimol/B3: 4.00415
  Sterimol/B4: 6.51395  Sterimol/L: 18.5592 
 
 Surface and Volume Properties
  Accessible surface: 602.755  Positive charged surface: 464.616  Negative charged surface: 132.144  Volume: 303
  Hydrophobic surface: 454.439  Hydrophilic surface: 148.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.