MMsINC Database Search


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MMsINC code: MMs02417729

Type: Neutral
Formula: C₁₅H₁₃Cl₃N+

SMILES:

Clc1cc(Cl)cc2c1-c1c(cc(Cl)cc1)C2[NH+](C)C

InChI:

InChI=1/C15H12Cl3N/c1-19(2)15-11-5-8(16)3-4-10(11)14-12(15)6-9(17)7-13(14)18/h3-7,15H,1-2H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.312 kcal/mol

Physical Properties
Molecular Weight: 313.635 g/mol	logS: -5.98359	SlogP: 3.9566	Reactive groups: 0

Topological Properties
Globularity: 0.142927	Sterimol/B1: 2.42217	Sterimol/B2: 2.94059	Sterimol/B3: 3.97961
Sterimol/B4: 9.04413	Sterimol/L: 13.852

Surface and Volume Properties
Accessible surface: 489.767	Positive charged surface: 221.218	Negative charged surface: 263.449	Volume: 274.5
Hydrophobic surface: 445.195	Hydrophilic surface: 44.572

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

MMs02417730
NCID-ZINC04946032