MMsINC Database Search


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MMsINC code: MMs01814168

Type: Neutral
Formula: C₂₁H₁₆ClN₃O

SMILES:

Clc1c(cc(Oc2nc(nc3c2cccc3)-c2ncccc2)cc1C)C

InChI:

InChI=1/C21H16ClN3O/c1-13-11-15(12-14(2)19(13)22)26-21-16-7-3-4-8-17(16)24-20(25-21)18-9-5-6-10-23-18/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.647 kcal/mol

Physical Properties
Molecular Weight: 361.832 g/mol	logS: -6.67994	SlogP: 5.75434	Reactive groups: 0

Topological Properties
Globularity: 0.0538312	Sterimol/B1: 2.32642	Sterimol/B2: 3.94495	Sterimol/B3: 4.62535
Sterimol/B4: 9.79016	Sterimol/L: 14.8088

Surface and Volume Properties
Accessible surface: 585.17	Positive charged surface: 322.92	Negative charged surface: 256.889	Volume: 338
Hydrophobic surface: 532.628	Hydrophilic surface: 52.542

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.