MMsINC Database Search


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MMsINC code: MMs03801419

Type: Neutral
Formula: C₁₅H₁₂ClF₃N₂O₂

SMILES:

Clc1cc2c(NC(OC2(C#CN2CCCC2)C(F)(F)F)=O)cc1

InChI:

InChI=1/C15H12ClF3N2O2/c16-10-3-4-12-11(9-10)14(15(17,18)19,23-13(22)20-12)5-8-21-6-1-2-7-21/h3-4,9H,1-2,6-7H2,(H,20,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9743 kcal/mol

Physical Properties
Molecular Weight: 344.72 g/mol	logS: -5.03794	SlogP: 4.44781	Reactive groups: 0

Topological Properties
Globularity: 0.0864912	Sterimol/B1: 3.28152	Sterimol/B2: 3.62076	Sterimol/B3: 4.17871
Sterimol/B4: 7.42482	Sterimol/L: 13.8372

Surface and Volume Properties
Accessible surface: 534.54	Positive charged surface: 269.924	Negative charged surface: 264.616	Volume: 276.5
Hydrophobic surface: 349.235	Hydrophilic surface: 185.305

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.