MMsINC Database Search


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MMsINC code: MMs00833855

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂

SMILES:

Clc1cc(Nc2cc(nc3c2ccc(Cl)c3)C)ccc1

InChI:

InChI=1/C16H12Cl2N2/c1-10-7-15(20-13-4-2-3-11(17)8-13)14-6-5-12(18)9-16(14)19-10/h2-9H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5713 kcal/mol

Physical Properties
Molecular Weight: 303.192 g/mol	logS: -5.37571	SlogP: 5.59362	Reactive groups: 0

Topological Properties
Globularity: 0.0477449	Sterimol/B1: 2.03823	Sterimol/B2: 2.33102	Sterimol/B3: 4.42308
Sterimol/B4: 8.05738	Sterimol/L: 15.3872

Surface and Volume Properties
Accessible surface: 512.291	Positive charged surface: 221.76	Negative charged surface: 285.031	Volume: 271
Hydrophobic surface: 484.633	Hydrophilic surface: 27.658

Pharmacophoric Properties
Hydrogen bond donors: 1	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.