MMsINC Database Search


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MMsINC code: MMs01190768

Type: Neutral
Formula: C₂₀H₁₃Cl₂N₃

SMILES:

Clc1ccc(cc1)-c1nc(Nc2ccccc2)c2c(n1)cc(Cl)cc2

InChI:

InChI=1/C20H13Cl2N3/c21-14-8-6-13(7-9-14)19-24-18-12-15(22)10-11-17(18)20(25-19)23-16-4-2-1-3-5-16/h1-12H,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1866 kcal/mol

Physical Properties
Molecular Weight: 366.251 g/mol	logS: -8.22024	SlogP: 6.3472	Reactive groups: 0

Topological Properties
Globularity: 0.029792	Sterimol/B1: 2.79752	Sterimol/B2: 2.9608	Sterimol/B3: 3.02999
Sterimol/B4: 10.6939	Sterimol/L: 15.0843

Surface and Volume Properties
Accessible surface: 586.509	Positive charged surface: 243.651	Negative charged surface: 334.222	Volume: 328.25
Hydrophobic surface: 545.146	Hydrophilic surface: 41.363

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.