MMsINC Database Search


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MMsINC code: MMs02806564

Type: Neutral
Formula: C₂₄H₁₈FN₅

SMILES:

Fc1ccc(-n2cc(c3c2ncnc3NCc2ncccc2)-c2ccccc2)cc1

InChI:

InChI=1/C24H18FN5/c25-18-9-11-20(12-10-18)30-15-21(17-6-2-1-3-7-17)22-23(28-16-29-24(22)30)27-14-19-8-4-5-13-26-19/h1-13,15-16H,14H2,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.989 kcal/mol

Physical Properties
Molecular Weight: 395.441 g/mol	logS: -7.02433	SlogP: 5.5001	Reactive groups: 0

Topological Properties
Globularity: 0.0587097	Sterimol/B1: 2.48147	Sterimol/B2: 3.50428	Sterimol/B3: 3.76117
Sterimol/B4: 9.27116	Sterimol/L: 18.7768

Surface and Volume Properties
Accessible surface: 648.913	Positive charged surface: 395.425	Negative charged surface: 248.867	Volume: 374.75
Hydrophobic surface: 566.048	Hydrophilic surface: 82.865

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.