MMsINC Database Search


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MMsINC code: MMs02118116

Type: Neutral
Formula: C₁₂H₇Cl₂F₃N₂O

SMILES:

Clc1ccnc(C)c1Oc1ncc(cc1Cl)C(F)(F)F

InChI:

InChI=1/C12H7Cl2F3N2O/c1-6-10(8(13)2-3-18-6)20-11-9(14)4-7(5-19-11)12(15,16)17/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4425 kcal/mol

Physical Properties
Molecular Weight: 323.101 g/mol	logS: -3.80109	SlogP: 5.21442	Reactive groups: 0

Topological Properties
Globularity: 0.164139	Sterimol/B1: 2.28602	Sterimol/B2: 2.54981	Sterimol/B3: 5.66385
Sterimol/B4: 6.16251	Sterimol/L: 13.0904

Surface and Volume Properties
Accessible surface: 477.383	Positive charged surface: 188.51	Negative charged surface: 288.872	Volume: 241
Hydrophobic surface: 359.847	Hydrophilic surface: 117.536

Pharmacophoric Properties
Hydrogen bond donors: 0	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.