MMsINC Database Search


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MMsINC code: MMs00196631

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₃

SMILES:

Clc1cc(\C=N\c2cc3nc(oc3cc2)-c2cc(OC)ccc2)c(O)cc1

InChI:

InChI=1/C21H15ClN2O3/c1-26-17-4-2-3-13(10-17)21-24-18-11-16(6-8-20(18)27-21)23-12-14-9-15(22)5-7-19(14)25/h2-12,25H,1H3/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1262 kcal/mol

Physical Properties
Molecular Weight: 378.815 g/mol	logS: -7.04801	SlogP: 5.613	Reactive groups: 0

Topological Properties
Globularity: 0.0119153	Sterimol/B1: 2.97624	Sterimol/B2: 3.64106	Sterimol/B3: 3.67034
Sterimol/B4: 5.35804	Sterimol/L: 21.8076

Surface and Volume Properties
Accessible surface: 644.267	Positive charged surface: 364.723	Negative charged surface: 279.544	Volume: 345.125
Hydrophobic surface: 544.551	Hydrophilic surface: 99.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.