MMsINC Database Search


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MMsINC code: MMs02094621

Type: Neutral
Formula: C₂₀H₁₆ClN₃O

SMILES:

Clc1ncc(cc1)-c1nc2c(n1Cc1ccc(OC)cc1)cccc2

InChI:

InChI=1/C20H16ClN3O/c1-25-16-9-6-14(7-10-16)13-24-18-5-3-2-4-17(18)23-20(24)15-8-11-19(21)22-12-15/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0828 kcal/mol

Physical Properties
Molecular Weight: 349.821 g/mol	logS: -5.98994	SlogP: 5.075	Reactive groups: 0

Topological Properties
Globularity: 0.164551	Sterimol/B1: 3.02678	Sterimol/B2: 4.50598	Sterimol/B3: 4.73456
Sterimol/B4: 10.1685	Sterimol/L: 13.7141

Surface and Volume Properties
Accessible surface: 576.346	Positive charged surface: 322.205	Negative charged surface: 254.142	Volume: 326.75
Hydrophobic surface: 512.991	Hydrophilic surface: 63.355

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.