MMsINC Database Search


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MMsINC code: MMs00126366

Type: Neutral
Formula: C₂₀H₁₄ClN₃O

SMILES:

Clc1cc(ccc1)C(=O)Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C20H14ClN3O/c21-16-5-3-4-15(12-16)20(25)22-17-9-7-14(8-10-17)18-13-24-11-2-1-6-19(24)23-18/h1-13H,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5157 kcal/mol

Physical Properties
Molecular Weight: 347.805 g/mol	logS: -5.71518	SlogP: 4.9533	Reactive groups: 0

Topological Properties
Globularity: 0.00754098	Sterimol/B1: 2.84516	Sterimol/B2: 2.98863	Sterimol/B3: 3.06587
Sterimol/B4: 5.48182	Sterimol/L: 20.1434

Surface and Volume Properties
Accessible surface: 601.968	Positive charged surface: 279.956	Negative charged surface: 322.011	Volume: 320.625
Hydrophobic surface: 536.178	Hydrophilic surface: 65.79

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.