MMsINC Database Search


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MMsINC code: MMs00688333

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₃

SMILES:

Clc1cc2nc(oc2cc1)-c1cc(NC(=O)c2cc(OC)ccc2)ccc1

InChI:

InChI=1/C21H15ClN2O3/c1-26-17-7-3-4-13(11-17)20(25)23-16-6-2-5-14(10-16)21-24-18-12-15(22)8-9-19(18)27-21/h2-12H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5584 kcal/mol

Physical Properties
Molecular Weight: 378.815 g/mol	logS: -7.45521	SlogP: 5.4091	Reactive groups: 0

Topological Properties
Globularity: 0.0128087	Sterimol/B1: 2.24106	Sterimol/B2: 2.8474	Sterimol/B3: 3.41338
Sterimol/B4: 9.18547	Sterimol/L: 19.6458

Surface and Volume Properties
Accessible surface: 644.472	Positive charged surface: 348.32	Negative charged surface: 296.152	Volume: 341.75
Hydrophobic surface: 556.821	Hydrophilic surface: 87.651

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.