MMsINC Database Search


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MMsINC code: MMs00199679

Type: Neutral
Formula: C₂₀H₁₃ClN₂O₃

SMILES:

Clc1ccccc1-c1noc(C)c1C(Oc1c2ncccc2ccc1)=O

InChI:

InChI=1/C20H13ClN2O3/c1-12-17(19(23-26-12)14-8-2-3-9-15(14)21)20(24)25-16-10-4-6-13-7-5-11-22-18(13)16/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.339 kcal/mol

Physical Properties
Molecular Weight: 364.788 g/mol	logS: -6.17669	SlogP: 5.07082	Reactive groups: 0

Topological Properties
Globularity: 0.0507536	Sterimol/B1: 2.4511	Sterimol/B2: 3.15181	Sterimol/B3: 4.2576
Sterimol/B4: 9.55052	Sterimol/L: 15.0436

Surface and Volume Properties
Accessible surface: 577.11	Positive charged surface: 274.627	Negative charged surface: 296.953	Volume: 324.25
Hydrophobic surface: 522.45	Hydrophilic surface: 54.66

Pharmacophoric Properties
Hydrogen bond donors: 0	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.