MMsINC Database Search


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MMsINC code: MMs00685356

Type: Neutral
Formula: C₂₀H₁₂ClN₃O₃

SMILES:

Clc1cc(NC(=O)c2cc(N3C(=O)c4c(nccc4)C3=O)ccc2)ccc1

InChI:

InChI=1/C20H12ClN3O3/c21-13-5-2-6-14(11-13)23-18(25)12-4-1-7-15(10-12)24-19(26)16-8-3-9-22-17(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)=117.982 kcal/mol

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

Topological Properties
Globularity: 0.00932098	Sterimol/B1: 2.55504	Sterimol/B2: 3.03084	Sterimol/B3: 3.08642
Sterimol/B4: 8.61922	Sterimol/L: 18.9189

Surface and Volume Properties
Accessible surface: 596.657	Positive charged surface: 286.055	Negative charged surface: 310.602	Volume: 325.75
Hydrophobic surface: 462.599	Hydrophilic surface: 134.058

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.