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PUBCHEM-ZINC05905029

 MMsINC code: MMs03437923
Type: Neutral
Formula: C15H18N6O2
SMILES:   O=C(NCC(CNC(=O)c1nccnc1)(C)C)c1nccnc1
InChI:   InChI=1/C15H18N6O2/c1-15(2,9-20-13(22)11-7-16-3-5-18-11)10-21-14(23)12-8-17-4-6-19-12/h3-8H,9-10H2,1-2H3,(H,20,22)(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.349 g/mol  logS: 0.64993  SlogP: 0.4526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269733  Sterimol/B1: 2.3748  Sterimol/B2: 4.01417  Sterimol/B3: 4.44056
  Sterimol/B4: 4.87444  Sterimol/L: 18.927 
 
 Surface and Volume Properties
  Accessible surface: 569.759  Positive charged surface: 440.31  Negative charged surface: 129.449  Volume: 299.375
  Hydrophobic surface: 398.87  Hydrophilic surface: 170.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.