MMsINC Database Search


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MMsINC code: MMs03818099

Type: Neutral
Formula: C₁₇H₁₄Cl₃N₃

SMILES:

Clc1cc(ccc1Cl)-c1n(C)c(nc1)NCc1ccc(Cl)cc1

InChI:

InChI=1/C17H14Cl3N3/c1-23-16(12-4-7-14(19)15(20)8-12)10-22-17(23)21-9-11-2-5-13(18)6-3-11/h2-8,10H,9H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9864 kcal/mol

Physical Properties
Molecular Weight: 366.679 g/mol	logS: -6.64726	SlogP: 6.285	Reactive groups: 0

Topological Properties
Globularity: 0.0420811	Sterimol/B1: 3.42664	Sterimol/B2: 3.62428	Sterimol/B3: 3.9608
Sterimol/B4: 5.85934	Sterimol/L: 19.7157

Surface and Volume Properties
Accessible surface: 591.072	Positive charged surface: 275.36	Negative charged surface: 315.712	Volume: 319.25
Hydrophobic surface: 551.801	Hydrophilic surface: 39.271

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