MMsINC Database Search


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MMsINC code: MMs01065790

Type: Neutral
Formula: C₂₁H₁₇FN₄O₂

SMILES:

Fc1ccc(-n2ncc(C(=O)Nc3ccc(OC)cc3)c2-n2cccc2)cc1

InChI:

InChI=1/C21H17FN4O2/c1-28-18-10-6-16(7-11-18)24-20(27)19-14-23-26(17-8-4-15(22)5-9-17)21(19)25-12-2-3-13-25/h2-14H,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.94 kcal/mol

Physical Properties
Molecular Weight: 376.391 g/mol	logS: -4.32649	SlogP: 4.063	Reactive groups: 0

Topological Properties
Globularity: 0.0273179	Sterimol/B1: 2.55063	Sterimol/B2: 3.39166	Sterimol/B3: 4.13117
Sterimol/B4: 6.20648	Sterimol/L: 19.5005

Surface and Volume Properties
Accessible surface: 620.361	Positive charged surface: 370.218	Negative charged surface: 250.143	Volume: 345.625
Hydrophobic surface: 548.32	Hydrophilic surface: 72.041

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.