MMsINC Database Search


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MMsINC code: MMs00616156

Type: Neutral
Formula: C₂₀H₁₆FN₅

SMILES:

Fc1cc(Nc2ncnc(-n3nc(cc3-c3ccccc3)C)c2)ccc1

InChI:

InChI=1/C20H16FN5/c1-14-10-18(15-6-3-2-4-7-15)26(25-14)20-12-19(22-13-23-20)24-17-9-5-8-16(21)11-17/h2-13H,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.085 kcal/mol

Physical Properties
Molecular Weight: 345.381 g/mol	logS: -5.68804	SlogP: 4.52042	Reactive groups: 0

Topological Properties
Globularity: 0.0163707	Sterimol/B1: 2.25023	Sterimol/B2: 2.63111	Sterimol/B3: 3.19982
Sterimol/B4: 10.2854	Sterimol/L: 16.1327

Surface and Volume Properties
Accessible surface: 598.064	Positive charged surface: 343.19	Negative charged surface: 254.873	Volume: 325.625
Hydrophobic surface: 518.004	Hydrophilic surface: 80.06

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.