MMsINC Database Search


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MMsINC code: MMs01824452

Type: Neutral
Formula: C₁₇H₁₄Cl₃N₅

SMILES:

Clc1cc(ccc1Nc1nc(nc(Cl)n1)Nc1ccc(cc1Cl)C)C

InChI:

InChI=1/C17H14Cl3N5/c1-9-3-5-13(11(18)7-9)21-16-23-15(20)24-17(25-16)22-14-6-4-10(2)8-12(14)19/h3-8H,1-2H3,(H2,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6296 kcal/mol

Physical Properties
Molecular Weight: 394.693 g/mol	logS: -8.64677	SlogP: 5.93584	Reactive groups: 0

Topological Properties
Globularity: 0.0113582	Sterimol/B1: 2.50957	Sterimol/B2: 3.00933	Sterimol/B3: 3.57919
Sterimol/B4: 6.48737	Sterimol/L: 18.9241

Surface and Volume Properties
Accessible surface: 629.855	Positive charged surface: 279.561	Negative charged surface: 350.294	Volume: 334.625
Hydrophobic surface: 548.044	Hydrophilic surface: 81.811

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.