MMsINC Database Search


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MMsINC code: MMs02874787

Type: Neutral
Formula: C₁₄H₁₀BrNO₂

SMILES:

Brc1cc(ccc1)-c1ccc(cc1)CON=C=O

InChI:

InChI=1/C14H10BrNO2/c15-14-3-1-2-13(8-14)12-6-4-11(5-7-12)9-18-16-10-17/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7909 kcal/mol

Physical Properties
Molecular Weight: 304.143 g/mol	logS: -4.90878	SlogP: 4.1499	Reactive groups: 1

Topological Properties
Globularity: 0.0413358	Sterimol/B1: 2.42526	Sterimol/B2: 3.1661	Sterimol/B3: 3.86263
Sterimol/B4: 6.18807	Sterimol/L: 16.1749

Surface and Volume Properties
Accessible surface: 504.308	Positive charged surface: 211.162	Negative charged surface: 282.075	Volume: 251
Hydrophobic surface: 377.468	Hydrophilic surface: 126.84

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.