MMsINC Database Search


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MMsINC code: MMs00102200

Type: Neutral
Formula: C₁₁H₁₄Cl₃N₃O

SMILES:

ClC(Cl)(Cl)C(Nc1ccccc1)NC(=O)N(C)C

InChI:

InChI=1/C11H14Cl3N3O/c1-17(2)10(18)16-9(11(12,13)14)15-8-6-4-3-5-7-8/h3-7,9,15H,1-2H3,(H,16,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9448 kcal/mol

Physical Properties
Molecular Weight: 310.612 g/mol	logS: -3.37763	SlogP: 3.4859	Reactive groups: 0

Topological Properties
Globularity: 0.15346	Sterimol/B1: 2.25076	Sterimol/B2: 3.65626	Sterimol/B3: 3.96136
Sterimol/B4: 8.00568	Sterimol/L: 12.3657

Surface and Volume Properties
Accessible surface: 502.531	Positive charged surface: 252.474	Negative charged surface: 250.057	Volume: 263.375
Hydrophobic surface: 319.107	Hydrophilic surface: 183.424

Pharmacophoric Properties
Hydrogen bond donors: 2	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.