MMsINC Database Search


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MMsINC code: MMs02330381

Type: Neutral
Formula: C₁₀H₉Br₂NO

SMILES:

BrC1C(Br)c2c(N(C)C1=O)cccc2

InChI:

InChI=1/C10H9Br2NO/c1-13-7-5-3-2-4-6(7)8(11)9(12)10(13)14/h2-5,8-9H,1H3/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7099 kcal/mol

Physical Properties
Molecular Weight: 318.996 g/mol	logS: -3.79044	SlogP: 3.3779	Reactive groups: 1

Topological Properties
Globularity: 0.139396	Sterimol/B1: 2.01478	Sterimol/B2: 4.22322	Sterimol/B3: 4.71578
Sterimol/B4: 6.54511	Sterimol/L: 10.4448

Surface and Volume Properties
Accessible surface: 408.854	Positive charged surface: 164.99	Negative charged surface: 243.864	Volume: 217.5
Hydrophobic surface: 222.351	Hydrophilic surface: 186.503

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.