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MAYBRIDGE-ZINC00130071

 MMsINC code: MMs02137081
Type: Neutral
Formula: C15H18N4O3
SMILES:   OC(=O)CN(Cc1ccccc1)CC(=O)Nc1n(ncc1)C
InChI:   InChI=1/C15H18N4O3/c1-18-13(7-8-16-18)17-14(20)10-19(11-15(21)22)9-12-5-3-2-4-6-12/h2-8H,9-11H2,1H3,(H,17,20)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.334 g/mol  logS: -1.88991  SlogP: 1.571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131928  Sterimol/B1: 2.82562  Sterimol/B2: 3.57508  Sterimol/B3: 4.76226
  Sterimol/B4: 8.38334  Sterimol/L: 13.7313 
 
 Surface and Volume Properties
  Accessible surface: 547.726  Positive charged surface: 369.205  Negative charged surface: 178.522  Volume: 287.25
  Hydrophobic surface: 409.088  Hydrophilic surface: 138.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.