MMsINC Database Search


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MMsINC code: MMs00843977

Type: Neutral
Formula: C₁₉H₁₉FN₄

SMILES:

Fc1ccccc1C1n2ncnc2NC(C1)c1ccc(cc1)CC

InChI:

InChI=1/C19H19FN4/c1-2-13-7-9-14(10-8-13)17-11-18(15-5-3-4-6-16(15)20)24-19(23-17)21-12-22-24/h3-10,12,17-18H,2,11H2,1H3,(H,21,22,23)/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1217 kcal/mol

Physical Properties
Molecular Weight: 322.387 g/mol	logS: -5.44612	SlogP: 4.31687	Reactive groups: 0

Topological Properties
Globularity: 0.0988919	Sterimol/B1: 3.88893	Sterimol/B2: 4.26892	Sterimol/B3: 4.3246
Sterimol/B4: 5.93713	Sterimol/L: 16.4479

Surface and Volume Properties
Accessible surface: 577.129	Positive charged surface: 359.918	Negative charged surface: 217.21	Volume: 314.375
Hydrophobic surface: 454.719	Hydrophilic surface: 122.41

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