MMsINC Database Search


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MMsINC code: MMs02763616

Type: Neutral
Formula: C₂₁H₁₄FN₃O

SMILES:

Fc1cc(NC(=O)c2cc(nc3c2cccc3)-c2ncccc2)ccc1

InChI:

InChI=1/C21H14FN3O/c22-14-6-5-7-15(12-14)24-21(26)17-13-20(19-10-3-4-11-23-19)25-18-9-2-1-8-16(17)18/h1-13H,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.03 kcal/mol

Physical Properties
Molecular Weight: 343.361 g/mol	logS: -5.34423	SlogP: 4.6882	Reactive groups: 0

Topological Properties
Globularity: 0.016745	Sterimol/B1: 2.63514	Sterimol/B2: 2.65033	Sterimol/B3: 3.02449
Sterimol/B4: 10.3892	Sterimol/L: 16.629

Surface and Volume Properties
Accessible surface: 588.743	Positive charged surface: 320.911	Negative charged surface: 262.642	Volume: 319.25
Hydrophobic surface: 528.46	Hydrophilic surface: 60.283

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.