MMsINC Database Search


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MMsINC code: MMs00446525

Type: Neutral
Formula: C₁₁H₁₀BrN₃O₂

SMILES:

BrC=1C(=O)NC(=O)N(Cc2ccccc2)C=1N

InChI:

InChI=1/C11H10BrN3O2/c12-8-9(13)15(11(17)14-10(8)16)6-7-4-2-1-3-5-7/h1-5H,6,13H2,(H,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.552 kcal/mol

Physical Properties
Molecular Weight: 296.124 g/mol	logS: -3.28016	SlogP: 1.6364	Reactive groups: 0

Topological Properties
Globularity: 0.158673	Sterimol/B1: 2.49163	Sterimol/B2: 4.27439	Sterimol/B3: 4.29867
Sterimol/B4: 4.61824	Sterimol/L: 11.9711

Surface and Volume Properties
Accessible surface: 430.361	Positive charged surface: 203.187	Negative charged surface: 227.174	Volume: 224.875
Hydrophobic surface: 279.708	Hydrophilic surface: 150.653

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.