MMsINC Database Search


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MMsINC code: MMs00061448

Type: Neutral
Formula: C₁₆H₁₀BrNO₂

SMILES:

Brc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(O)=O

InChI:

InChI=1/C16H10BrNO2/c17-11-5-3-4-10(8-11)15-9-13(16(19)20)12-6-1-2-7-14(12)18-15/h1-9H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4433 kcal/mol

Physical Properties
Molecular Weight: 328.165 g/mol	logS: -5.42839	SlogP: 4.3625	Reactive groups: 0

Topological Properties
Globularity: 0.000103436	Sterimol/B1: 2.15149	Sterimol/B2: 2.18051	Sterimol/B3: 3.76734
Sterimol/B4: 6.93517	Sterimol/L: 14.3526

Surface and Volume Properties
Accessible surface: 499.782	Positive charged surface: 206.389	Negative charged surface: 282.322	Volume: 267.125
Hydrophobic surface: 392.853	Hydrophilic surface: 106.929

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00061449
ASINEX-ZINC00035843