MMsINC Database Search


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MMsINC code: MMs00623575

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O

SMILES:

ClC(Cl)c1nc(nc2c1cc(OC)cc2)-c1ccc(cc1)C

InChI:

InChI=1/C17H14Cl2N2O/c1-10-3-5-11(6-4-10)17-20-14-8-7-12(22-2)9-13(14)15(21-17)16(18)19/h3-9,16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1115 kcal/mol

Physical Properties
Molecular Weight: 333.218 g/mol	logS: -6.88215	SlogP: 5.18552	Reactive groups: 0

Topological Properties
Globularity: 0.0121089	Sterimol/B1: 3.42589	Sterimol/B2: 3.47806	Sterimol/B3: 3.58747
Sterimol/B4: 6.85129	Sterimol/L: 17.2556

Surface and Volume Properties
Accessible surface: 565.325	Positive charged surface: 271.882	Negative charged surface: 283.096	Volume: 299.375
Hydrophobic surface: 405.1	Hydrophilic surface: 160.225

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.