MMsINC Database Search


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MMsINC code: MMs02561800

Type: Neutral
Formula: C₂₀H₁₃Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1-c1nc(Nc2cc(O)ccc2)c2c(n1)cccc2

InChI:

InChI=1/C20H13Cl2N3O/c21-12-8-9-15(17(22)10-12)19-24-18-7-2-1-6-16(18)20(25-19)23-13-4-3-5-14(26)11-13/h1-11,26H,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.155 kcal/mol

Physical Properties
Molecular Weight: 382.25 g/mol	logS: -7.85829	SlogP: 6.0528	Reactive groups: 0

Topological Properties
Globularity: 0.0383002	Sterimol/B1: 2.55499	Sterimol/B2: 3.06108	Sterimol/B3: 3.22417
Sterimol/B4: 12.8298	Sterimol/L: 13.6663

Surface and Volume Properties
Accessible surface: 576.566	Positive charged surface: 280.939	Negative charged surface: 284.921	Volume: 331.75
Hydrophobic surface: 485.219	Hydrophilic surface: 91.347

Pharmacophoric Properties
Hydrogen bond donors: 2	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.