MMsINC Database Search


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MMsINC code: MMs02389470

Type: Neutral
Formula: C₁₄H₁₃Br₂NO

SMILES:

BrC(C(Br)C(O)c1ccncc1)c1ccccc1

InChI:

InChI=1/C14H13Br2NO/c15-12(10-4-2-1-3-5-10)13(16)14(18)11-6-8-17-9-7-11/h1-9,12-14,18H/t12-,13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0831 kcal/mol

Physical Properties
Molecular Weight: 371.072 g/mol	logS: -3.85272	SlogP: 4.6256	Reactive groups: 0

Topological Properties
Globularity: 0.126607	Sterimol/B1: 2.26457	Sterimol/B2: 3.47197	Sterimol/B3: 4.06592
Sterimol/B4: 5.83815	Sterimol/L: 13.6935

Surface and Volume Properties
Accessible surface: 485.464	Positive charged surface: 243.023	Negative charged surface: 242.442	Volume: 273.5
Hydrophobic surface: 327.717	Hydrophilic surface: 157.747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.