MMsINC Database Search


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MMsINC code: MMs00601851

Type: Neutral
Formula: C₁₅H₁₁BrN₂O

SMILES:

Brc1cc2cc(Oc3ccc(N)cc3)ccc2nc1

InChI:

InChI=1/C15H11BrN2O/c16-11-7-10-8-14(5-6-15(10)18-9-11)19-13-3-1-12(17)2-4-13/h1-9H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.272 kcal/mol

Physical Properties
Molecular Weight: 315.17 g/mol	logS: -4.5674	SlogP: 4.3718	Reactive groups: 0

Topological Properties
Globularity: 0.101967	Sterimol/B1: 2.34298	Sterimol/B2: 4.01866	Sterimol/B3: 4.53701
Sterimol/B4: 5.04362	Sterimol/L: 15.2364

Surface and Volume Properties
Accessible surface: 499.645	Positive charged surface: 252.795	Negative charged surface: 241.884	Volume: 258.25
Hydrophobic surface: 417.363	Hydrophilic surface: 82.282

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.