MMsINC Database Search


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MMsINC code: MMs02656712

Type: Neutral
Formula: C₁₁H₁₀BrNO

SMILES:

Brc1c2c(cccc2)cnc1OCC

InChI:

InChI=1/C11H10BrNO/c1-2-14-11-10(12)9-6-4-3-5-8(9)7-13-11/h3-7H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6823 kcal/mol

Physical Properties
Molecular Weight: 252.111 g/mol	logS: -3.78386	SlogP: 3.396	Reactive groups: 0

Topological Properties
Globularity: 0.0129856	Sterimol/B1: 2.37474	Sterimol/B2: 2.37574	Sterimol/B3: 4.49078
Sterimol/B4: 4.81404	Sterimol/L: 13.369

Surface and Volume Properties
Accessible surface: 414.94	Positive charged surface: 230.018	Negative charged surface: 174.105	Volume: 205
Hydrophobic surface: 377.735	Hydrophilic surface: 37.205

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.