MMsINC Database Search


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MMsINC code: MMs02614608

Type: Neutral
Formula: C₁₉H₁₅ClF₃N₃

SMILES:

Clc1ccc(cc1)CNc1nc(nc(c1)-c1cc(ccc1)C(F)(F)F)C

InChI:

InChI=1/C19H15ClF3N3/c1-12-25-17(14-3-2-4-15(9-14)19(21,22)23)10-18(26-12)24-11-13-5-7-16(20)8-6-13/h2-10H,11H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5805 kcal/mol

Physical Properties
Molecular Weight: 377.797 g/mol	logS: -6.34167	SlogP: 6.31422	Reactive groups: 0

Topological Properties
Globularity: 0.0402736	Sterimol/B1: 2.07341	Sterimol/B2: 3.52674	Sterimol/B3: 3.73191
Sterimol/B4: 9.53426	Sterimol/L: 19.2705

Surface and Volume Properties
Accessible surface: 625.063	Positive charged surface: 271.549	Negative charged surface: 348.122	Volume: 328.125
Hydrophobic surface: 454.449	Hydrophilic surface: 170.614

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.