MMsINC Database Search


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MMsINC code: MMs02096216

Type: Neutral
Formula: C₁₈H₈ClF₃N₄

SMILES:

Clc1cc(cnc1-n1cc(c2c1cccc2)C=C(C#N)C#N)C(F)(F)F

InChI:

InChI=1/C18H8ClF3N4/c19-15-6-13(18(20,21)22)9-25-17(15)26-10-12(5-11(7-23)8-24)14-3-1-2-4-16(14)26/h1-6,9-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.317 kcal/mol

Physical Properties
Molecular Weight: 372.737 g/mol	logS: -5.48032	SlogP: 5.43977	Reactive groups: 0

Topological Properties
Globularity: 0.065447	Sterimol/B1: 2.75772	Sterimol/B2: 3.56299	Sterimol/B3: 4.6108
Sterimol/B4: 9.24489	Sterimol/L: 15.1037

Surface and Volume Properties
Accessible surface: 564.559	Positive charged surface: 199.984	Negative charged surface: 359.577	Volume: 305.875
Hydrophobic surface: 307.544	Hydrophilic surface: 257.015

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.