MMsINC Database Search


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MMsINC code: MMs01686747

Type: Neutral
Formula: C₁₇H₁₂Cl₃N₃O₂

SMILES:

Clc1cc(Cl)c(Cl)cc1NC(=O)COc1ccc(-n2ccnc2)cc1

InChI:

InChI=1/C17H12Cl3N3O2/c18-13-7-15(20)16(8-14(13)19)22-17(24)9-25-12-3-1-11(2-4-12)23-6-5-21-10-23/h1-8,10H,9H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7889 kcal/mol

Physical Properties
Molecular Weight: 396.661 g/mol	logS: -5.95665	SlogP: 4.85	Reactive groups: 0

Topological Properties
Globularity: 0.00802027	Sterimol/B1: 2.55151	Sterimol/B2: 3.16362	Sterimol/B3: 3.31691
Sterimol/B4: 6.49712	Sterimol/L: 20.675

Surface and Volume Properties
Accessible surface: 616.731	Positive charged surface: 270.084	Negative charged surface: 346.647	Volume: 328.375
Hydrophobic surface: 532.143	Hydrophilic surface: 84.588

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.