MMsINC Database Search


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MMsINC code: MMs02162356

Type: Neutral
Formula: C₁₀H₉BrN₂O

SMILES:

BrCc1cc(ccc1)-c1nc(on1)C

InChI:

InChI=1/C10H9BrN2O/c1-7-12-10(13-14-7)9-4-2-3-8(5-9)6-11/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7331 kcal/mol

Physical Properties
Molecular Weight: 253.099 g/mol	logS: -4.41129	SlogP: 3.20632	Reactive groups: 1

Topological Properties
Globularity: 0.0231035	Sterimol/B1: 2.50211	Sterimol/B2: 3.80722	Sterimol/B3: 3.84025
Sterimol/B4: 4.60465	Sterimol/L: 13.223

Surface and Volume Properties
Accessible surface: 426.073	Positive charged surface: 197.73	Negative charged surface: 228.342	Volume: 198.625
Hydrophobic surface: 271.383	Hydrophilic surface: 154.69

Pharmacophoric Properties
Hydrogen bond donors: 0	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.