MMsINC Database Search


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MMsINC code: MMs00623917

Type: Neutral
Formula: C₁₆H₁₃BrN₂O

SMILES:

Brc1cc(CNc2c3ncccc3ccc2)c(O)cc1

InChI:

InChI=1/C16H13BrN2O/c17-13-6-7-15(20)12(9-13)10-19-14-5-1-3-11-4-2-8-18-16(11)14/h1-9,19-20H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1695 kcal/mol

Physical Properties
Molecular Weight: 329.197 g/mol	logS: -4.26622	SlogP: 4.5814	Reactive groups: 0

Topological Properties
Globularity: 0.0936248	Sterimol/B1: 2.5445	Sterimol/B2: 4.10454	Sterimol/B3: 5.02074
Sterimol/B4: 7.4567	Sterimol/L: 14.741

Surface and Volume Properties
Accessible surface: 529.503	Positive charged surface: 271.434	Negative charged surface: 252.533	Volume: 276.625
Hydrophobic surface: 457.487	Hydrophilic surface: 72.016

Pharmacophoric Properties
Hydrogen bond donors: 2	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.