MMsINC Database Search


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MMsINC code: MMs00280046

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₄

SMILES:

Clc1ccc(NC(=O)c2cc(OC)c(OC)cc2)cc1-c1oc2cccnc2n1

InChI:

InChI=1/C21H16ClN3O4/c1-27-16-8-5-12(10-18(16)28-2)20(26)24-13-6-7-15(22)14(11-13)21-25-19-17(29-21)4-3-9-23-19/h3-11H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.179 kcal/mol

Physical Properties
Molecular Weight: 409.829 g/mol	logS: -7.95707	SlogP: 4.8127	Reactive groups: 0

Topological Properties
Globularity: 0.0272215	Sterimol/B1: 2.4586	Sterimol/B2: 4.76239	Sterimol/B3: 6.09879
Sterimol/B4: 6.18173	Sterimol/L: 19.8991

Surface and Volume Properties
Accessible surface: 666.433	Positive charged surface: 424.997	Negative charged surface: 241.436	Volume: 359.25
Hydrophobic surface: 558.001	Hydrophilic surface: 108.432

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.