MMsINC Database Search


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MMsINC code: MMs02112549

Type: Neutral
Formula: C₁₆H₁₁Cl₃N₄O

SMILES:

Clc1ccc(Cl)cc1-n1nc(nc1C)C(=O)Nc1ccc(Cl)cc1

InChI:

InChI=1/C16H11Cl3N4O/c1-9-20-15(16(24)21-12-5-2-10(17)3-6-12)22-23(9)14-8-11(18)4-7-13(14)19/h2-8H,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.641 kcal/mol

Physical Properties
Molecular Weight: 381.65 g/mol	logS: -5.69822	SlogP: 4.78822	Reactive groups: 0

Topological Properties
Globularity: 0.04003	Sterimol/B1: 2.33109	Sterimol/B2: 4.00217	Sterimol/B3: 4.14328
Sterimol/B4: 6.65996	Sterimol/L: 18.907

Surface and Volume Properties
Accessible surface: 594.471	Positive charged surface: 230.255	Negative charged surface: 364.216	Volume: 315.5
Hydrophobic surface: 516.396	Hydrophilic surface: 78.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.