MMsINC Database Search


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MMsINC code: MMs03382708

Type: Neutral
Formula: C₁₈H₁₃Cl₂N₃

SMILES:

Clc1cc(Cl)cnc1N\N=C\c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H13Cl2N3/c19-16-10-17(20)18(21-12-16)23-22-11-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-12H,(H,21,23)/b22-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.482 kcal/mol

Physical Properties
Molecular Weight: 342.229 g/mol	logS: -5.95499	SlogP: 5.5014	Reactive groups: 0

Topological Properties
Globularity: 2.26501e-07	Sterimol/B1: 2.09878	Sterimol/B2: 2.1021	Sterimol/B3: 3.87417
Sterimol/B4: 5.63733	Sterimol/L: 19.2063

Surface and Volume Properties
Accessible surface: 595.886	Positive charged surface: 264.632	Negative charged surface: 320.183	Volume: 314.75
Hydrophobic surface: 541.223	Hydrophilic surface: 54.663

Pharmacophoric Properties
Hydrogen bond donors: 1	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.