MMsINC Database Search


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MMsINC code: MMs00107375

Type: Neutral
Formula: C₁₀H₉BrN₂

SMILES:

BrC(Cn1c2c(nc1)cccc2)=C

InChI:

InChI=1/C10H9BrN2/c1-8(11)6-13-7-12-9-4-2-3-5-10(9)13/h2-5,7H,1,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5787 kcal/mol

Physical Properties
Molecular Weight: 237.1 g/mol	logS: -3.3539	SlogP: 3.3202	Reactive groups: 0

Topological Properties
Globularity: 0.0929461	Sterimol/B1: 2.34569	Sterimol/B2: 3.96244	Sterimol/B3: 4.3339
Sterimol/B4: 4.40955	Sterimol/L: 11.4169

Surface and Volume Properties
Accessible surface: 383.822	Positive charged surface: 188.646	Negative charged surface: 195.175	Volume: 193.5
Hydrophobic surface: 313.251	Hydrophilic surface: 70.571

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.