MMsINC Database Search


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MMsINC code: MMs02096153

Type: Neutral
Formula: C₁₆H₁₁Cl₃N₄O

SMILES:

Clc1cc(-n2nc(nc2C)C(=O)Nc2cc(Cl)ccc2)cc(Cl)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1788 kcal/mol

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

Topological Properties
Globularity: 0.0217305	Sterimol/B1: 2.13479	Sterimol/B2: 2.30355	Sterimol/B3: 4.47455
Sterimol/B4: 8.1286	Sterimol/L: 17.7884

Surface and Volume Properties
Accessible surface: 604.701	Positive charged surface: 223.992	Negative charged surface: 380.709	Volume: 313.25
Hydrophobic surface: 521.431	Hydrophilic surface: 83.27

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.