MMsINC Database Search


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MMsINC code: MMs02161391

Type: Neutral
Formula: C₁₆H₁₅Cl₃N₄O

SMILES:

Clc1cncc(Cl)c1N1CCN(CC1)C(=O)Nc1ccc(Cl)cc1

InChI:

InChI=1/C16H15Cl3N4O/c17-11-1-3-12(4-2-11)21-16(24)23-7-5-22(6-8-23)15-13(18)9-20-10-14(15)19/h1-4,9-10H,5-8H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.447 kcal/mol

Physical Properties
Molecular Weight: 385.682 g/mol	logS: -4.13752	SlogP: 4.3959	Reactive groups: 0

Topological Properties
Globularity: 0.0731332	Sterimol/B1: 2.47773	Sterimol/B2: 4.38289	Sterimol/B3: 4.5664
Sterimol/B4: 5.2403	Sterimol/L: 18.6352

Surface and Volume Properties
Accessible surface: 584.189	Positive charged surface: 313.276	Negative charged surface: 270.913	Volume: 319.875
Hydrophobic surface: 526.648	Hydrophilic surface: 57.541

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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.