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CHEMDIV-ZINC06733050

 MMsINC code: MMs01004567
Type: Neutral
Formula: C21H15FN4O3
SMILES:   Fc1ccc(cc1)-c1[nH]nc2nc(cc(c12)C(O)=O)-c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C21H15FN4O3/c1-11(27)23-15-8-4-12(5-9-15)17-10-16(21(28)29)18-19(25-26-20(18)24-17)13-2-6-14(22)7-3-13/h2-10H,1H3,(H,23,27)(H,28,29)(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.374 g/mol  logS: -6.91071  SlogP: 4.0876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222263  Sterimol/B1: 3.23726  Sterimol/B2: 3.73937  Sterimol/B3: 4.10168
  Sterimol/B4: 5.92651  Sterimol/L: 19.9209 
 
 Surface and Volume Properties
  Accessible surface: 617.958  Positive charged surface: 343.295  Negative charged surface: 265.586  Volume: 342.125
  Hydrophobic surface: 414.067  Hydrophilic surface: 203.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs01004568
CHEMDIV-ZINC06733050