MMsINC Database Search


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MMsINC code: MMs00685563

Type: Neutral
Formula: C₂₀H₁₂ClN₃O₃

SMILES:

Clc1ccc(NC(=O)c2cc(N3C(=O)c4c(nccc4)C3=O)ccc2)cc1

InChI:

InChI=1/C20H12ClN3O3/c21-13-6-8-14(9-7-13)23-18(25)12-3-1-4-15(11-12)24-19(26)16-5-2-10-22-17(16)20(24)27/h1-11H,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.741 kcal/mol

Physical Properties
Molecular Weight: 377.787 g/mol	logS: -5.35765	SlogP: 3.7879	Reactive groups: 0

Topological Properties
Globularity: 0.00759163	Sterimol/B1: 2.47966	Sterimol/B2: 2.56209	Sterimol/B3: 2.99783
Sterimol/B4: 7.78744	Sterimol/L: 20.0358

Surface and Volume Properties
Accessible surface: 592.34	Positive charged surface: 283.288	Negative charged surface: 309.052	Volume: 325.5
Hydrophobic surface: 460.382	Hydrophilic surface: 131.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.