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IBS-ZINC05342172

 MMsINC code: MMs01940201
Type: Tautomer
Formula: C14H13FN4O3
SMILES:   Fc1ccc(cc1)C(=O)NC=1N2C(C(=O)CN=1)C(=O)NCC2
InChI:   InChI=1/C14H13FN4O3/c15-9-3-1-8(2-4-9)12(21)18-14-17-7-10(20)11-13(22)16-5-6-19(11)14/h1-4,11H,5-7H2,(H,16,22)(H,17,18,21)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.281 g/mol  logS: -2.8449  SlogP: -0.7054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033852  Sterimol/B1: 3.05065  Sterimol/B2: 3.45613  Sterimol/B3: 3.63059
  Sterimol/B4: 5.7723  Sterimol/L: 15.3122 
 
 Surface and Volume Properties
  Accessible surface: 494.073  Positive charged surface: 302.738  Negative charged surface: 191.335  Volume: 256
  Hydrophobic surface: 338.813  Hydrophilic surface: 155.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01940200
IBS-ZINC05342172