MMsINC Database Search


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MMsINC code: MMs00426096

Type: Neutral
Formula: C₁₉H₁₇FN₄O

SMILES:

Fc1ccccc1C(=O)N1c2n(ncn2)C(CC1C)c1ccccc1

InChI:

InChI=1/C19H17FN4O/c1-13-11-17(14-7-3-2-4-8-14)24-19(21-12-22-24)23(13)18(25)15-9-5-6-10-16(15)20/h2-10,12-13,17H,11H2,1H3/t13-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.971 kcal/mol

Physical Properties
Molecular Weight: 336.37 g/mol	logS: -5.08383	SlogP: 3.5411	Reactive groups: 0

Topological Properties
Globularity: 0.17524	Sterimol/B1: 1.97045	Sterimol/B2: 2.69198	Sterimol/B3: 6.69354
Sterimol/B4: 6.70715	Sterimol/L: 15.403

Surface and Volume Properties
Accessible surface: 550.869	Positive charged surface: 312.446	Negative charged surface: 238.422	Volume: 310.625
Hydrophobic surface: 441.117	Hydrophilic surface: 109.752

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.