MMsINC Database Search


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MMsINC code: MMs00199116

Type: Neutral
Formula: C₁₆H₁₅Cl₃N₄O₂

SMILES:

Clc1cc(NC(C(=O)NNC(=O)Nc2ccc(Cl)cc2)C)ccc1Cl

InChI:

InChI=1/C16H15Cl3N4O2/c1-9(20-12-6-7-13(18)14(19)8-12)15(24)22-23-16(25)21-11-4-2-10(17)3-5-11/h2-9,20H,1H3,(H,22,24)(H2,21,23,25)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.329 kcal/mol

Physical Properties
Molecular Weight: 401.681 g/mol	logS: -5.83356	SlogP: 4.3001	Reactive groups: 0

Topological Properties
Globularity: 0.0236955	Sterimol/B1: 2.08666	Sterimol/B2: 4.14477	Sterimol/B3: 4.39266
Sterimol/B4: 5.69716	Sterimol/L: 20.8568

Surface and Volume Properties
Accessible surface: 634.247	Positive charged surface: 260.204	Negative charged surface: 374.043	Volume: 335
Hydrophobic surface: 490.185	Hydrophilic surface: 144.062

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.