MMsINC Database Search


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MMsINC code: MMs02002043

Type: Neutral
Formula: C₂₁H₁₅ClF₂N₃O+

SMILES:

Clc1cccc(F)c1C(=O)Nc1[n+]2c([nH]c1-c1ccc(F)cc1)cc(cc2)C

InChI:

InChI=1/C21H14ClF2N3O/c1-12-9-10-27-17(11-12)25-19(13-5-7-14(23)8-6-13)20(27)26-21(28)18-15(22)3-2-4-16(18)24/h2-11H,1H3,(H,26,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7622 kcal/mol

Physical Properties
Molecular Weight: 398.82 g/mol	logS: -8.0575	SlogP: 4.91272	Reactive groups: 0

Topological Properties
Globularity: 0.040335	Sterimol/B1: 3.07522	Sterimol/B2: 3.12353	Sterimol/B3: 4.93207
Sterimol/B4: 8.67469	Sterimol/L: 15.1143

Surface and Volume Properties
Accessible surface: 597.867	Positive charged surface: 304.446	Negative charged surface: 293.421	Volume: 347.25
Hydrophobic surface: 510.45	Hydrophilic surface: 87.417

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
Chiral centers: 0

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.