MMsINC Database Search


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MMsINC code: MMs02442169

Type: Neutral
Formula: C₁₈H₁₃Cl₂N

SMILES:

Clc1ccccc1\C=C/c1nc2c(ccc(Cl)c2)c(c1)C

InChI:

InChI=1/C18H13Cl2N/c1-12-10-15(8-6-13-4-2-3-5-17(13)20)21-18-11-14(19)7-9-16(12)18/h2-11H,1H3/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5658 kcal/mol

Physical Properties
Molecular Weight: 314.215 g/mol	logS: -6.31612	SlogP: 6.02042	Reactive groups: 0

Topological Properties
Globularity: 0.167567	Sterimol/B1: 3.06044	Sterimol/B2: 3.25233	Sterimol/B3: 4.41919
Sterimol/B4: 8.28472	Sterimol/L: 12.4292

Surface and Volume Properties
Accessible surface: 509.327	Positive charged surface: 227.842	Negative charged surface: 278.457	Volume: 291.375
Hydrophobic surface: 496.973	Hydrophilic surface: 12.354

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.