MMsINC Database Search


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MMsINC code: MMs00941750

Type: Tautomer
Formula: C₁₈H₁₇F₂N₃

SMILES:

Fc1cc(F)ccc1CNc1ncc(n1C)-c1ccc(cc1)C

InChI:

InChI=1/C18H17F2N3/c1-12-3-5-13(6-4-12)17-11-22-18(23(17)2)21-10-14-7-8-15(19)9-16(14)20/h3-9,11H,10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4261 kcal/mol

Physical Properties
Molecular Weight: 313.351 g/mol	logS: -5.50827	SlogP: 4.91142	Reactive groups: 0

Topological Properties
Globularity: 0.0364742	Sterimol/B1: 3.02142	Sterimol/B2: 3.56593	Sterimol/B3: 3.80581
Sterimol/B4: 5.16736	Sterimol/L: 18.6467

Surface and Volume Properties
Accessible surface: 564.84	Positive charged surface: 340.88	Negative charged surface: 223.96	Volume: 297.75
Hydrophobic surface: 525.797	Hydrophilic surface: 39.043

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

search links for this molecule:

Parent related molecule:

MMs00941749
CHEMDIV-ZINC04678529