MMsINC Database Search


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MMsINC code: MMs00184139

Type: Neutral
Formula: C₂₀H₁₃Cl₂N₃O₂

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1cc(ccc1C)-c1oc2cccnc2n1

InChI:

InChI=1/C20H13Cl2N3O2/c1-11-4-5-12(20-25-18-17(27-20)3-2-8-23-18)9-16(11)24-19(26)14-7-6-13(21)10-15(14)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)=103.754 kcal/mol

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

Topological Properties
Globularity: 0.0110255	Sterimol/B1: 2.37686	Sterimol/B2: 2.83954	Sterimol/B3: 3.13563
Sterimol/B4: 9.19122	Sterimol/L: 18.975

Surface and Volume Properties
Accessible surface: 629.777	Positive charged surface: 305.534	Negative charged surface: 324.243	Volume: 342
Hydrophobic surface: 547.17	Hydrophilic surface: 82.607

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.