MMsINC Database Search


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MMsINC code: MMs00279037

Type: Neutral
Formula: C₂₁H₁₂Cl₂N₂O₂

SMILES:

Clc1ccc(cc1)-c1nc2cc(ccc2nc1-c1ccc(Cl)cc1)C(O)=O

InChI:

InChI=1/C21H12Cl2N2O2/c22-15-6-1-12(2-7-15)19-20(13-3-8-16(23)9-4-13)25-18-11-14(21(26)27)5-10-17(18)24-19/h1-11H,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.371 kcal/mol

Physical Properties
Molecular Weight: 395.245 g/mol	logS: -6.91242	SlogP: 5.9688	Reactive groups: 0

Topological Properties
Globularity: 0.0257035	Sterimol/B1: 2.59909	Sterimol/B2: 3.03382	Sterimol/B3: 3.34066
Sterimol/B4: 8.81944	Sterimol/L: 16.9026

Surface and Volume Properties
Accessible surface: 603.49	Positive charged surface: 258.844	Negative charged surface: 339.631	Volume: 339
Hydrophobic surface: 468.908	Hydrophilic surface: 134.582

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00279038
ASINEX-ZINC02839613