MMsINC Database Search


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MMsINC code: MMs00583472

Type: Neutral
Formula: C₁₂H₉BrN₂O

SMILES:

Brc1ccc(NC(=O)c2cccnc2)cc1

InChI:

InChI=1/C12H9BrN2O/c13-10-3-5-11(6-4-10)15-12(16)9-2-1-7-14-8-9/h1-8H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1323 kcal/mol

Physical Properties
Molecular Weight: 277.121 g/mol	logS: -3.18712	SlogP: 3.0964	Reactive groups: 0

Topological Properties
Globularity: 0.0141821	Sterimol/B1: 2.18534	Sterimol/B2: 2.82061	Sterimol/B3: 2.95799
Sterimol/B4: 4.50965	Sterimol/L: 15.614

Surface and Volume Properties
Accessible surface: 444.955	Positive charged surface: 220.154	Negative charged surface: 224.801	Volume: 219.625
Hydrophobic surface: 393.583	Hydrophilic surface: 51.372

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.