MMsINC Database Search


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MMsINC code: MMs00573931

Type: Neutral
Formula: C₂₂H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)-c1nc(nc(c1)-c1ccc(OC)cc1)-c1ccncc1

InChI:

InChI=1/C22H16ClN3O/c1-27-19-8-4-16(5-9-19)21-14-20(15-2-6-18(23)7-3-15)25-22(26-21)17-10-12-24-13-11-17/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7565 kcal/mol

Physical Properties
Molecular Weight: 373.843 g/mol	logS: -7.29029	SlogP: 5.5346	Reactive groups: 0

Topological Properties
Globularity: 0.00259113	Sterimol/B1: 2.37423	Sterimol/B2: 2.37489	Sterimol/B3: 7.32991
Sterimol/B4: 8.27703	Sterimol/L: 16.3423

Surface and Volume Properties
Accessible surface: 645.174	Positive charged surface: 347.569	Negative charged surface: 278.85	Volume: 354.25
Hydrophobic surface: 586.213	Hydrophilic surface: 58.961

Pharmacophoric Properties
Hydrogen bond donors: 0	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.