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IBS-ZINC00533070

 MMsINC code: MMs01748459
Type: Neutral
Formula: C16H16N4O2
SMILES:   O=C1NC(=O)N(c2nc(C)c(nc12)C)CCc1ccccc1
InChI:   InChI=1/C16H16N4O2/c1-10-11(2)18-14-13(17-10)15(21)19-16(22)20(14)9-8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,19,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.33 g/mol  logS: -2.23596  SlogP: 2.00591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272812  Sterimol/B1: 2.51116  Sterimol/B2: 2.96793  Sterimol/B3: 3.28765
  Sterimol/B4: 7.25618  Sterimol/L: 15.0029 
 
 Surface and Volume Properties
  Accessible surface: 518.264  Positive charged surface: 316.531  Negative charged surface: 201.732  Volume: 278.125
  Hydrophobic surface: 379.456  Hydrophilic surface: 138.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.