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PUBCHEM-ZINC04252813

 MMsINC code: MMs03107370
Type: Neutral
Formula: C17H16N4O2
SMILES:   o1c(nnc1NC(=O)c1ccc(N(C)C)cc1)-c1ccccc1
InChI:   InChI=1/C17H16N4O2/c1-21(2)14-10-8-12(9-11-14)15(22)18-17-20-19-16(23-17)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,18,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.341 g/mol  logS: -5.85105  SlogP: 3.0549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00285687  Sterimol/B1: 2.51314  Sterimol/B2: 2.5142  Sterimol/B3: 3.61939
  Sterimol/B4: 4.86007  Sterimol/L: 19.8494 
 
 Surface and Volume Properties
  Accessible surface: 570.263  Positive charged surface: 354.49  Negative charged surface: 215.774  Volume: 295
  Hydrophobic surface: 453.864  Hydrophilic surface: 116.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.