MMsINC Database Search


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MMsINC code: MMs02131067

Type: Neutral
Formula: C₁₀H₉BrN₂

SMILES:

Brc1ccc(cc1)-c1nn(cc1)C

InChI:

InChI=1/C10H9BrN2/c1-13-7-6-10(12-13)8-2-4-9(11)5-3-8/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7375 kcal/mol

Physical Properties
Molecular Weight: 237.1 g/mol	logS: -3.2005	SlogP: 3.2088	Reactive groups: 0

Topological Properties
Globularity: 0.00801861	Sterimol/B1: 2.16785	Sterimol/B2: 2.51322	Sterimol/B3: 3.01995
Sterimol/B4: 4.77993	Sterimol/L: 13.9478

Surface and Volume Properties
Accessible surface: 407.591	Positive charged surface: 202.537	Negative charged surface: 205.054	Volume: 196.625
Hydrophobic surface: 365.639	Hydrophilic surface: 41.952

Pharmacophoric Properties
Hydrogen bond donors: 0	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.