MMsINC Database Search


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MMsINC code: MMs02105960

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₂

SMILES:

Clc1ccccc1COn1c2cccnc2nc1-c1ccc(OC)cc1

InChI:

InChI=1/C20H16ClN3O2/c1-25-16-10-8-14(9-11-16)20-23-19-18(7-4-12-22-19)24(20)26-13-15-5-2-3-6-17(15)21/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.37 kcal/mol

Physical Properties
Molecular Weight: 365.82 g/mol	logS: -7.04852	SlogP: 4.6555	Reactive groups: 0

Topological Properties
Globularity: 0.0913229	Sterimol/B1: 3.45945	Sterimol/B2: 4.08125	Sterimol/B3: 5.38278
Sterimol/B4: 9.24652	Sterimol/L: 15.8168

Surface and Volume Properties
Accessible surface: 612.978	Positive charged surface: 349.607	Negative charged surface: 263.371	Volume: 338.125
Hydrophobic surface: 554.316	Hydrophilic surface: 58.662

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.