MMsINC Database Search


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MMsINC code: MMs00269081

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₄

SMILES:

Clc1ccc(cc1NC(=O)c1cc(OC)c(OC)cc1)-c1oc2cccnc2n1

InChI:

InChI=1/C21H16ClN3O4/c1-27-16-8-6-12(11-18(16)28-2)20(26)24-15-10-13(5-7-14(15)22)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)=127.035 kcal/mol

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

Topological Properties
Globularity: 0.0194814	Sterimol/B1: 2.47653	Sterimol/B2: 4.22924	Sterimol/B3: 6.26258
Sterimol/B4: 6.44665	Sterimol/L: 20.176

Surface and Volume Properties
Accessible surface: 670.379	Positive charged surface: 421.348	Negative charged surface: 249.031	Volume: 360.375
Hydrophobic surface: 557.024	Hydrophilic surface: 113.355

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.