MMsINC Database Search


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MMsINC code: MMs00589733

Type: Neutral
Formula: C₁₃H₉BrN₂O

SMILES:

Brc1cc(ccc1)-c1oc2c(n1)cc(N)cc2

InChI:

InChI=1/C13H9BrN2O/c14-9-3-1-2-8(6-9)13-16-11-7-10(15)4-5-12(11)17-13/h1-7H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5759 kcal/mol

Physical Properties
Molecular Weight: 289.132 g/mol	logS: -5.51182	SlogP: 3.8395	Reactive groups: 0

Topological Properties
Globularity: 1.74557e-07	Sterimol/B1: 2.16591	Sterimol/B2: 2.16609	Sterimol/B3: 3.08858
Sterimol/B4: 6.2419	Sterimol/L: 14.6596

Surface and Volume Properties
Accessible surface: 461.488	Positive charged surface: 221.791	Negative charged surface: 239.697	Volume: 230.5
Hydrophobic surface: 363.316	Hydrophilic surface: 98.172

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.