MMsINC Database Search


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MMsINC code: MMs02610314

Type: Neutral
Formula: C₁₉H₁₇FN₄

SMILES:

Fc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NC2CC2)c1)C

InChI:

InChI=1/C19H17FN4/c1-12-22-18(9-19(23-12)24-17-6-7-17)15-8-14(10-21-11-15)13-2-4-16(20)5-3-13/h2-5,8-11,17H,6-7H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0098 kcal/mol

Physical Properties
Molecular Weight: 320.371 g/mol	logS: -4.79853	SlogP: 4.22742	Reactive groups: 0

Topological Properties
Globularity: 0.0121223	Sterimol/B1: 2.0089	Sterimol/B2: 2.70022	Sterimol/B3: 2.94637
Sterimol/B4: 8.68808	Sterimol/L: 17.8045

Surface and Volume Properties
Accessible surface: 588.767	Positive charged surface: 342.712	Negative charged surface: 229.842	Volume: 309.625
Hydrophobic surface: 464.981	Hydrophilic surface: 123.786

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.