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MAYBRIDGE-ZINC04390317

 MMsINC code: MMs02174000
Type: Neutral
Formula: C14H16N4O3
SMILES:   o1nc(C(C)(C)C)c(c1)C(O\N=C(/N)\c1ncccc1)=O
InChI:   InChI=1/C14H16N4O3/c1-14(2,3)11-9(8-20-17-11)13(19)21-18-12(15)10-6-4-5-7-16-10/h4-8H,1-3H3,(H2,15,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.307 g/mol  logS: -2.38806  SlogP: 1.8444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338203  Sterimol/B1: 2.3754  Sterimol/B2: 3.24635  Sterimol/B3: 4.87383
  Sterimol/B4: 6.22349  Sterimol/L: 15.9244 
 
 Surface and Volume Properties
  Accessible surface: 524.865  Positive charged surface: 313.317  Negative charged surface: 211.548  Volume: 269.125
  Hydrophobic surface: 348.374  Hydrophilic surface: 176.491
 
 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.