MMsINC Database Search


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MMsINC code: MMs02684769

Type: Neutral
Formula: C₁₅H₁₀BrClN₂O

SMILES:

Brc1cc(N)ccc1Oc1c2ncccc2c(Cl)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.821 kcal/mol

Physical Properties
Molecular Weight: 349.615 g/mol	logS: -5.30169	SlogP: 5.0252	Reactive groups: 0

Topological Properties
Globularity: 0.152899	Sterimol/B1: 2.48835	Sterimol/B2: 3.86143	Sterimol/B3: 5.48531
Sterimol/B4: 7.18405	Sterimol/L: 13.7773

Surface and Volume Properties
Accessible surface: 514.928	Positive charged surface: 237.659	Negative charged surface: 272.835	Volume: 272.25
Hydrophobic surface: 444.606	Hydrophilic surface: 70.322

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.