MMsINC Database Search


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MMsINC code: MMs02046043

Type: Neutral
Formula: C₂₀H₁₈FN₅

SMILES:

Fc1ccc(-n2ncc3c2ncnc3N(Cc2ccccc2)CC)cc1

InChI:

InChI=1/C20H18FN5/c1-2-25(13-15-6-4-3-5-7-15)19-18-12-24-26(20(18)23-14-22-19)17-10-8-16(21)9-11-17/h3-12,14H,2,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.509 kcal/mol

Physical Properties
Molecular Weight: 347.397 g/mol	logS: -5.68159	SlogP: 4.2475	Reactive groups: 0

Topological Properties
Globularity: 0.0855033	Sterimol/B1: 2.2499	Sterimol/B2: 3.88164	Sterimol/B3: 5.80486
Sterimol/B4: 5.9632	Sterimol/L: 18.5141

Surface and Volume Properties
Accessible surface: 602.262	Positive charged surface: 365.466	Negative charged surface: 235.157	Volume: 333.25
Hydrophobic surface: 518.401	Hydrophilic surface: 83.861

Pharmacophoric Properties
Hydrogen bond donors: 0	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.