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COMGENEX-ZINC06722005

 MMsINC code: MMs01192665
Type: Neutral
Formula: C19H19FN4O3
SMILES:   Fc1cc(ccc1)C1=NOC(C1)C(=O)NC(C(=O)NCc1ncccc1)C
InChI:   InChI=1/C19H19FN4O3/c1-12(18(25)22-11-15-7-2-3-8-21-15)23-19(26)17-10-16(24-27-17)13-5-4-6-14(20)9-13/h2-9,12,17H,10-11H2,1H3,(H,22,25)(H,23,26)/t12-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.384 g/mol  logS: -3.57811  SlogP: 1.8012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276599  Sterimol/B1: 2.19389  Sterimol/B2: 4.52112  Sterimol/B3: 4.91572
  Sterimol/B4: 5.20261  Sterimol/L: 21.4747 
 
 Surface and Volume Properties
  Accessible surface: 649.996  Positive charged surface: 379.569  Negative charged surface: 270.427  Volume: 341.375
  Hydrophobic surface: 485.477  Hydrophilic surface: 164.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.