MMsINC Database Search


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MMsINC code: MMs01107133

Type: Neutral
Formula: C₂₀H₁₃Cl₂N₃O₂

SMILES:

Clc1c(cccc1Cl)C(=O)Nc1ccc(cc1C)-c1oc2cccnc2n1

InChI:

InChI=1/C20H13Cl2N3O2/c1-11-10-12(20-25-18-16(27-20)6-3-9-23-18)7-8-15(11)24-19(26)13-4-2-5-14(21)17(13)22/h2-10H,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.394 kcal/mol

Physical Properties
Molecular Weight: 398.249 g/mol	logS: -8.75107	SlogP: 5.75732	Reactive groups: 0

Topological Properties
Globularity: 0.00679928	Sterimol/B1: 2.10285	Sterimol/B2: 2.64407	Sterimol/B3: 2.89996
Sterimol/B4: 7.97972	Sterimol/L: 20.0152

Surface and Volume Properties
Accessible surface: 622.544	Positive charged surface: 310.221	Negative charged surface: 312.323	Volume: 340.5
Hydrophobic surface: 542.685	Hydrophilic surface: 79.859

Pharmacophoric Properties
Hydrogen bond donors: 1	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.