MMsINC Database Search


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MMsINC code: MMs01735153

Type: Neutral
Formula: C₁₅H₁₀BrClN₂O

SMILES:

Brc1cc2c(N=CN(Cc3ccccc3Cl)C2=O)cc1

InChI:

InChI=1/C15H10BrClN2O/c16-11-5-6-14-12(7-11)15(20)19(9-18-14)8-10-3-1-2-4-13(10)17/h1-7,9H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2949 kcal/mol

Physical Properties
Molecular Weight: 349.615 g/mol	logS: -5.57432	SlogP: 4.6847	Reactive groups: 0

Topological Properties
Globularity: 0.121709	Sterimol/B1: 3.12021	Sterimol/B2: 3.21369	Sterimol/B3: 4.38045
Sterimol/B4: 6.36019	Sterimol/L: 13.8851

Surface and Volume Properties
Accessible surface: 496.83	Positive charged surface: 211.75	Negative charged surface: 285.08	Volume: 273.875
Hydrophobic surface: 433.671	Hydrophilic surface: 63.159

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.