MMsINC Database Search


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MMsINC code: MMs03743273

Type: Neutral
Formula: C₂₁H₁₃Cl₂N₃O₂

SMILES:

Clc1cc(Cl)ccc1\C=C/C(=O)Nc1cc(ccc1)-c1oc2cccnc2n1

InChI:

InChI=1/C21H13Cl2N3O2/c22-15-8-6-13(17(23)12-15)7-9-19(27)25-16-4-1-3-14(11-16)21-26-20-18(28-21)5-2-10-24-20/h1-12H,(H,25,27)/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.55 kcal/mol

Physical Properties
Molecular Weight: 410.26 g/mol	logS: -9.09642	SlogP: 5.8485	Reactive groups: 0

Topological Properties
Globularity: 0.0891621	Sterimol/B1: 2.42329	Sterimol/B2: 3.75414	Sterimol/B3: 4.84981
Sterimol/B4: 10.4394	Sterimol/L: 15.5742

Surface and Volume Properties
Accessible surface: 650.585	Positive charged surface: 322.294	Negative charged surface: 328.292	Volume: 353.25
Hydrophobic surface: 563.877	Hydrophilic surface: 86.708

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.