MMsINC Database Search


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MMsINC code: MMs00111006

Type: Neutral
Formula: C₁₃H₁₁BrN₂O

SMILES:

Brc1ccc(cc1)C(=O)NCc1ccncc1

InChI:

InChI=1/C13H11BrN2O/c14-12-3-1-11(2-4-12)13(17)16-9-10-5-7-15-8-6-10/h1-8H,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5963 kcal/mol

Physical Properties
Molecular Weight: 291.148 g/mol	logS: -3.13116	SlogP: 3.0405	Reactive groups: 0

Topological Properties
Globularity: 0.0764303	Sterimol/B1: 3.09899	Sterimol/B2: 3.62167	Sterimol/B3: 3.62347
Sterimol/B4: 5.33791	Sterimol/L: 14.9872

Surface and Volume Properties
Accessible surface: 484.865	Positive charged surface: 253.217	Negative charged surface: 231.648	Volume: 242
Hydrophobic surface: 424.193	Hydrophilic surface: 60.672

Pharmacophoric Properties
Hydrogen bond donors: 1	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.