MMsINC Database Search


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MMsINC code: MMs02154387

Type: Neutral
Formula: C₁₄H₉Br₂NO

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)C(=O)C

InChI:

InChI=1/C14H9Br2NO/c1-8(18)17-13-4-2-9(15)6-11(13)12-7-10(16)3-5-14(12)17/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7279 kcal/mol

Physical Properties
Molecular Weight: 367.04 g/mol	logS: -5.99092	SlogP: 4.9796	Reactive groups: 0

Topological Properties
Globularity: 0.00898152	Sterimol/B1: 2.37357	Sterimol/B2: 2.37653	Sterimol/B3: 2.56692
Sterimol/B4: 9.08347	Sterimol/L: 12.9467

Surface and Volume Properties
Accessible surface: 478.73	Positive charged surface: 140.948	Negative charged surface: 327.149	Volume: 261.25
Hydrophobic surface: 444.634	Hydrophilic surface: 34.096

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.