MMsINC Database Search


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MMsINC code: MMs00733735

Type: Neutral
Formula: C₁₅H₁₀BrNO₂

SMILES:

Brc1ccccc1CN1c2c(cccc2)C(=O)C1=O

InChI:

InChI=1/C15H10BrNO2/c16-12-7-3-1-5-10(12)9-17-13-8-4-2-6-11(13)14(18)15(17)19/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2238 kcal/mol

Physical Properties
Molecular Weight: 316.154 g/mol	logS: -4.79302	SlogP: 3.445	Reactive groups: 0

Topological Properties
Globularity: 0.137564	Sterimol/B1: 2.6276	Sterimol/B2: 2.81611	Sterimol/B3: 4.1074
Sterimol/B4: 6.82436	Sterimol/L: 11.9656

Surface and Volume Properties
Accessible surface: 454.369	Positive charged surface: 207.721	Negative charged surface: 246.649	Volume: 253
Hydrophobic surface: 369.468	Hydrophilic surface: 84.901

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.