MMsINC Database Search


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MMsINC code: MMs03727040

Type: Neutral
Formula: C₁₅H₁₀BrNO

SMILES:

Brc1ccccc1\C=C\c1oc2c(n1)cccc2

InChI:

InChI=1/C15H10BrNO/c16-12-6-2-1-5-11(12)9-10-15-17-13-7-3-4-8-14(13)18-15/h1-10H/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4982 kcal/mol

Physical Properties
Molecular Weight: 300.155 g/mol	logS: -5.18438	SlogP: 4.7607	Reactive groups: 0

Topological Properties
Globularity: 1.08071e-07	Sterimol/B1: 2.16364	Sterimol/B2: 2.16836	Sterimol/B3: 2.618
Sterimol/B4: 6.50832	Sterimol/L: 16.0349

Surface and Volume Properties
Accessible surface: 492.224	Positive charged surface: 211.137	Negative charged surface: 281.087	Volume: 251.75
Hydrophobic surface: 446.624	Hydrophilic surface: 45.6

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.