MMsINC Database Search


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MMsINC code: MMs01041022

Type: Neutral
Formula: C₁₈H₁₄ClN₃O₂

SMILES:

Clc1ccc(NC(=O)c2nn(c-3c2COc2c-3cccc2)C)cc1

InChI:

InChI=1/C18H14ClN3O2/c1-22-17-13-4-2-3-5-15(13)24-10-14(17)16(21-22)18(23)20-12-8-6-11(19)7-9-12/h2-9H,10H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.966 kcal/mol

Physical Properties
Molecular Weight: 339.782 g/mol	logS: -5.14009	SlogP: 4.5108	Reactive groups: 0

Topological Properties
Globularity: 0.0187158	Sterimol/B1: 2.26002	Sterimol/B2: 2.64845	Sterimol/B3: 2.90818
Sterimol/B4: 7.43055	Sterimol/L: 18.5912

Surface and Volume Properties
Accessible surface: 566.172	Positive charged surface: 317.865	Negative charged surface: 248.307	Volume: 302.875
Hydrophobic surface: 479.055	Hydrophilic surface: 87.117

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.