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ENAMINE-ZINC03885031

 MMsINC code: MMs01526913
Type: Neutral
Formula: C21H18N5O3-
SMILES:   O(C)c1ccc(cc1)-c1nc2n(nc(c2c(c1)C(=O)[O-])C)-c1nc(cc(n1)C)C
InChI:   InChI=1/C21H19N5O3/c1-11-9-12(2)23-21(22-11)26-19-18(13(3)25-26)16(20(27)28)10-17(24-19)14-5-7-15(29-4)8-6-14/h5-10H,1-4H3,(H,27,28)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.407 g/mol  logS: -6.48457  SlogP: 2.17486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018936  Sterimol/B1: 2.12055  Sterimol/B2: 2.74742  Sterimol/B3: 2.90017
  Sterimol/B4: 11.2011  Sterimol/L: 17.2806 
 
 Surface and Volume Properties
  Accessible surface: 646.635  Positive charged surface: 395.846  Negative charged surface: 241.046  Volume: 363.375
  Hydrophobic surface: 518.533  Hydrophilic surface: 128.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 2  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


MMs01526914
ENAMINE-ZINC03885031