MMsINC Database Search


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MMsINC code: MMs00081066

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₂

SMILES:

Clc1cc(Cl)ccc1C1Nc2c3c(ccc2)cccc3N1

InChI:

InChI=1/C17H12Cl2N2/c18-11-7-8-12(13(19)9-11)17-20-14-5-1-3-10-4-2-6-15(21-17)16(10)14/h1-9,17,20-21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1629 kcal/mol

Physical Properties
Molecular Weight: 315.203 g/mol	logS: -6.12173	SlogP: 5.7783	Reactive groups: 0

Topological Properties
Globularity: 0.307483	Sterimol/B1: 2.44712	Sterimol/B2: 4.32497	Sterimol/B3: 4.86915
Sterimol/B4: 7.2143	Sterimol/L: 12.0292

Surface and Volume Properties
Accessible surface: 487.132	Positive charged surface: 226.195	Negative charged surface: 252.358	Volume: 276
Hydrophobic surface: 448.29	Hydrophilic surface: 38.842

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.