MMsINC Database Search


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MMsINC code: MMs00685381

Type: Neutral
Formula: C₂₀H₁₂ClN₃O₃

SMILES:

Clc1ccccc1NC(=O)c1cc(N2C(=O)c3c(nccc3)C2=O)ccc1

InChI:

InChI=1/C20H12ClN3O3/c21-15-8-1-2-9-16(15)23-18(25)12-5-3-6-13(11-12)24-19(26)14-7-4-10-22-17(14)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)=126.37 kcal/mol

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

Topological Properties
Globularity: 0.005724	Sterimol/B1: 2.097	Sterimol/B2: 2.55876	Sterimol/B3: 3.6057
Sterimol/B4: 7.69704	Sterimol/L: 18.9636

Surface and Volume Properties
Accessible surface: 587.254	Positive charged surface: 284.599	Negative charged surface: 302.655	Volume: 323.625
Hydrophobic surface: 462.169	Hydrophilic surface: 125.085

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.