MMsINC Database Search


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MMsINC code: MMs03094127

Type: Neutral
Formula: C₂₁H₁₆ClN₃O

SMILES:

Clc1n(nc(C)c1\C=C\c1nc2c(cc1)cccc2O)-c1ccccc1

InChI:

InChI=1/C21H16ClN3O/c1-14-18(21(22)25(24-14)17-7-3-2-4-8-17)13-12-16-11-10-15-6-5-9-19(26)20(15)23-16/h2-13,26H,1H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.251 kcal/mol

Physical Properties
Molecular Weight: 361.832 g/mol	logS: -5.52452	SlogP: 5.25832	Reactive groups: 0

Topological Properties
Globularity: 0.0491288	Sterimol/B1: 2.09508	Sterimol/B2: 2.43812	Sterimol/B3: 4.58543
Sterimol/B4: 7.66909	Sterimol/L: 19.2124

Surface and Volume Properties
Accessible surface: 613.218	Positive charged surface: 317.905	Negative charged surface: 290.563	Volume: 339.5
Hydrophobic surface: 538.276	Hydrophilic surface: 74.942

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.