MMsINC Database Search


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MMsINC code: MMs02376881

Type: Neutral
Formula: C₉H₈BrN₃O₂

SMILES:

Brc1cc2nc([nH]c2cc1)NC(OC)=O

InChI:

InChI=1/C9H8BrN3O2/c1-15-9(14)13-8-11-6-3-2-5(10)4-7(6)12-8/h2-4H,1H3,(H2,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.92168 kcal/mol

Physical Properties
Molecular Weight: 270.086 g/mol	logS: -3.77562	SlogP: 2.5037	Reactive groups: 0

Topological Properties
Globularity: 0.00591014	Sterimol/B1: 2.37463	Sterimol/B2: 2.37536	Sterimol/B3: 3.65341
Sterimol/B4: 4.07465	Sterimol/L: 15.573

Surface and Volume Properties
Accessible surface: 429.832	Positive charged surface: 234.144	Negative charged surface: 195.688	Volume: 201.375
Hydrophobic surface: 305.772	Hydrophilic surface: 124.06

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.