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PUBCHEM-ZINC02799023

 MMsINC code: MMs02929813
Type: Neutral
Formula: C14H17N3O3
SMILES:   O(C)c1c(cccc1OC)C(=O)Nc1cnn(C)c1C
InChI:   InChI=1/C14H17N3O3/c1-9-11(8-15-17(9)2)16-14(18)10-6-5-7-12(19-3)13(10)20-4/h5-8H,1-4H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.308 g/mol  logS: -2.09907  SlogP: 2.35722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179199  Sterimol/B1: 2.55809  Sterimol/B2: 2.7871  Sterimol/B3: 3.0175
  Sterimol/B4: 6.98367  Sterimol/L: 16.4036 
 
 Surface and Volume Properties
  Accessible surface: 513.176  Positive charged surface: 399.586  Negative charged surface: 113.589  Volume: 266
  Hydrophobic surface: 455.403  Hydrophilic surface: 57.773
 
 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.