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CHEMBLOCK-ZINC04602711

 MMsINC code: MMs00561317
Type: Neutral
Formula: C17H21N2O4P
SMILES:   P(OCC)(OCC)(=O)c1cc(N=Nc2ccc(cc2)C)ccc1O
InChI:   InChI=1/C17H21N2O4P/c1-4-22-24(21,23-5-2)17-12-15(10-11-16(17)20)19-18-14-8-6-13(3)7-9-14/h6-12,20H,4-5H2,1-3H3/b19-18-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.339 g/mol  logS: -4.09443  SlogP: 3.93722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21334  Sterimol/B1: 3.30376  Sterimol/B2: 4.9845  Sterimol/B3: 4.99859
  Sterimol/B4: 7.47017  Sterimol/L: 13.2897 
 
 Surface and Volume Properties
  Accessible surface: 559.978  Positive charged surface: 343.218  Negative charged surface: 216.759  Volume: 323.75
  Hydrophobic surface: 457.998  Hydrophilic surface: 101.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.