MMsINC Database Search


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MMsINC code: MMs02098756

Type: Neutral
Formula: C₁₇H₁₀Cl₂F₃N₃O

SMILES:

Clc1cc(cnc1Cc1ccc(Oc2nnc(Cl)cc2)cc1)C(F)(F)F

InChI:

InChI=1/C17H10Cl2F3N3O/c18-13-8-11(17(20,21)22)9-23-14(13)7-10-1-3-12(4-2-10)26-16-6-5-15(19)24-25-16/h1-6,8-9H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.297 kcal/mol

Physical Properties
Molecular Weight: 400.187 g/mol	logS: -5.74763	SlogP: 5.89177	Reactive groups: 0

Topological Properties
Globularity: 0.0741108	Sterimol/B1: 2.49486	Sterimol/B2: 4.17164	Sterimol/B3: 4.60381
Sterimol/B4: 4.91712	Sterimol/L: 18.9184

Surface and Volume Properties
Accessible surface: 594.187	Positive charged surface: 223.153	Negative charged surface: 371.034	Volume: 310.125
Hydrophobic surface: 435.086	Hydrophilic surface: 159.101

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.