MMsINC Database Search


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MMsINC code: MMs01175345

Type: Neutral
Formula: C₁₈H₁₉FN₄O

SMILES:

Fc1ccc(-n2nc(cc2C(=O)NCCC)-c2n(ccc2)C)cc1

InChI:

InChI=1/C18H19FN4O/c1-3-10-20-18(24)17-12-15(16-5-4-11-22(16)2)21-23(17)14-8-6-13(19)7-9-14/h4-9,11-12H,3,10H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1832 kcal/mol

Physical Properties
Molecular Weight: 326.375 g/mol	logS: -3.36301	SlogP: 3.5159	Reactive groups: 0

Topological Properties
Globularity: 0.0385212	Sterimol/B1: 2.55531	Sterimol/B2: 2.77669	Sterimol/B3: 3.1775
Sterimol/B4: 11.0706	Sterimol/L: 15.4552

Surface and Volume Properties
Accessible surface: 601.624	Positive charged surface: 363.987	Negative charged surface: 237.636	Volume: 314.75
Hydrophobic surface: 503.531	Hydrophilic surface: 98.093

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.