MMsINC Database Search


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MMsINC code: MMs00895666

Type: Neutral
Formula: C₁₉H₁₇FN₄O₃

SMILES:

Fc1cc(NC(=O)CNC(=O)CN2C=Nc3c(cccc3)C2=O)ccc1C

InChI:

InChI=1/C19H17FN4O3/c1-12-6-7-13(8-15(12)20)23-17(25)9-21-18(26)10-24-11-22-16-5-3-2-4-14(16)19(24)27/h2-8,11H,9-10H2,1H3,(H,21,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2497 kcal/mol

Physical Properties
Molecular Weight: 368.368 g/mol	logS: -4.60619	SlogP: 2.00462	Reactive groups: 0

Topological Properties
Globularity: 0.024927	Sterimol/B1: 3.06916	Sterimol/B2: 3.57624	Sterimol/B3: 3.75791
Sterimol/B4: 4.4145	Sterimol/L: 21.5729

Surface and Volume Properties
Accessible surface: 633.404	Positive charged surface: 383.034	Negative charged surface: 250.37	Volume: 331.375
Hydrophobic surface: 469.616	Hydrophilic surface: 163.788

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.