MMsINC Database Search


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MMsINC code: MMs03394936

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂

SMILES:

Clc1ccccc1C(Nc1ncccc1O)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C21H16ClN3O2/c22-16-7-2-1-6-14(16)19(25-21-17(26)8-4-12-24-21)15-10-9-13-5-3-11-23-18(13)20(15)27/h1-12,19,26-27H,(H,24,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.208 kcal/mol

Physical Properties
Molecular Weight: 377.831 g/mol	logS: -4.36919	SlogP: 4.9914	Reactive groups: 0

Topological Properties
Globularity: 0.147266	Sterimol/B1: 3.20546	Sterimol/B2: 3.38425	Sterimol/B3: 5.97031
Sterimol/B4: 8.08311	Sterimol/L: 15.5945

Surface and Volume Properties
Accessible surface: 608.204	Positive charged surface: 354.084	Negative charged surface: 248.622	Volume: 342.875
Hydrophobic surface: 499.942	Hydrophilic surface: 108.262

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.