MMsINC Database Search


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MMsINC code: MMs03247333

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1cc(OC)c(\N=C\c2c3c([nH]c2)cccc3)cc1OC

InChI:

InChI=1/C17H15ClN2O2/c1-21-16-8-15(17(22-2)7-13(16)18)20-10-11-9-19-14-6-4-3-5-12(11)14/h3-10,19H,1-2H3/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.756 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -4.43457	SlogP: 4.5891	Reactive groups: 0

Topological Properties
Globularity: 0.0772869	Sterimol/B1: 2.28908	Sterimol/B2: 2.65108	Sterimol/B3: 4.41869
Sterimol/B4: 9.21685	Sterimol/L: 15.76

Surface and Volume Properties
Accessible surface: 559.226	Positive charged surface: 347.591	Negative charged surface: 205.989	Volume: 290.875
Hydrophobic surface: 487.295	Hydrophilic surface: 71.931

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.