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MAYBRIDGE-ZINC04307633

 MMsINC code: MMs02165122
Type: Neutral
Formula: C13H16N4O3
SMILES:   OC(=O)CC(CC(=O)NNc1ncccc1C#N)(C)C
InChI:   InChI=1/C13H16N4O3/c1-13(2,7-11(19)20)6-10(18)16-17-12-9(8-14)4-3-5-15-12/h3-5H,6-7H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)

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Potential Energy
Epot(MMFF94)=89.2695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.296 g/mol  logS: -1.6802  SlogP: 1.28738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382186  Sterimol/B1: 2.37446  Sterimol/B2: 4.56588  Sterimol/B3: 4.87477
  Sterimol/B4: 5.18452  Sterimol/L: 16.8864 
 
 Surface and Volume Properties
  Accessible surface: 507.882  Positive charged surface: 318.592  Negative charged surface: 189.29  Volume: 257.5
  Hydrophobic surface: 259.677  Hydrophilic surface: 248.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02165123
MAYBRIDGE-ZINC04307633