MMsINC Database Search


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MMsINC code: MMs00974402

Type: Neutral
Formula: C₂₀H₁₄BrClN₂O

SMILES:

Brc1ccc(NC2N(C(=O)c3c2cccc3)c2ccc(Cl)cc2)cc1

InChI:

InChI=1/C20H14BrClN2O/c21-13-5-9-15(10-6-13)23-19-17-3-1-2-4-18(17)20(25)24(19)16-11-7-14(22)8-12-16/h1-12,19,23H/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6287 kcal/mol

Physical Properties
Molecular Weight: 413.702 g/mol	logS: -6.66749	SlogP: 5.9691	Reactive groups: 0

Topological Properties
Globularity: 0.0884084	Sterimol/B1: 3.3942	Sterimol/B2: 4.09026	Sterimol/B3: 4.32015
Sterimol/B4: 8.25443	Sterimol/L: 14.8409

Surface and Volume Properties
Accessible surface: 589.237	Positive charged surface: 241.199	Negative charged surface: 348.038	Volume: 338.875
Hydrophobic surface: 540.425	Hydrophilic surface: 48.812

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.