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PUBCHEM-ZINC05812756

 MMsINC code: MMs03394666
Type: Neutral
Formula: C17H15N5O2
SMILES:   OC(=O)c1cc(Nc2nc(-c3ccc(cc3)C)c(nn2)N)ccc1
InChI:   InChI=1/C17H15N5O2/c1-10-5-7-11(8-6-10)14-15(18)21-22-17(20-14)19-13-4-2-3-12(9-13)16(23)24/h2-9H,1H3,(H2,18,21)(H,23,24)(H,19,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.34 g/mol  logS: -4.9007  SlogP: 2.87102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021781  Sterimol/B1: 2.31014  Sterimol/B2: 3.72827  Sterimol/B3: 4.18236
  Sterimol/B4: 5.12611  Sterimol/L: 17.6123 
 
 Surface and Volume Properties
  Accessible surface: 568.71  Positive charged surface: 337.772  Negative charged surface: 228.063  Volume: 295.5
  Hydrophobic surface: 338.745  Hydrophilic surface: 229.965
 
 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


MMs03394667
PUBCHEM-ZINC05812756