MMsINC Database Search


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MMsINC code: MMs01209114

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₂

SMILES:

Clc1cc(NC(=O)Nc2ccc(cc2)-c2oc3c(n2)cccc3)ccc1

InChI:

InChI=1/C20H14ClN3O2/c21-14-4-3-5-16(12-14)23-20(25)22-15-10-8-13(9-11-15)19-24-17-6-1-2-7-18(17)26-19/h1-12H,(H2,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8383 kcal/mol

Physical Properties
Molecular Weight: 363.804 g/mol	logS: -7.30201	SlogP: 5.7922	Reactive groups: 0

Topological Properties
Globularity: 0.0167839	Sterimol/B1: 2.58607	Sterimol/B2: 3.78991	Sterimol/B3: 4.1281
Sterimol/B4: 6.27001	Sterimol/L: 20.3041

Surface and Volume Properties
Accessible surface: 630.932	Positive charged surface: 318.671	Negative charged surface: 312.261	Volume: 326.625
Hydrophobic surface: 531.182	Hydrophilic surface: 99.75

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.