MMsINC Database Search


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MMsINC code: MMs00690109

Type: Neutral
Formula: C₂₁H₁₆ClN₃O

SMILES:

Clc1cc2c(nc(nc2-c2ccccc2)Nc2cc(OC)ccc2)cc1

InChI:

InChI=1/C21H16ClN3O/c1-26-17-9-5-8-16(13-17)23-21-24-19-11-10-15(22)12-18(19)20(25-21)14-6-3-2-4-7-14/h2-13H,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0532 kcal/mol

Physical Properties
Molecular Weight: 361.832 g/mol	logS: -7.53633	SlogP: 5.7024	Reactive groups: 0

Topological Properties
Globularity: 0.03981	Sterimol/B1: 2.34394	Sterimol/B2: 4.06879	Sterimol/B3: 5.49225
Sterimol/B4: 5.95798	Sterimol/L: 16.8441

Surface and Volume Properties
Accessible surface: 616.533	Positive charged surface: 339.547	Negative charged surface: 268.916	Volume: 337.125
Hydrophobic surface: 552.302	Hydrophilic surface: 64.231

Pharmacophoric Properties
Hydrogen bond donors: 1	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.