MMsINC Database Search


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MMsINC code: MMs01319147

Type: Neutral
Formula: C₁₄H₁₁BrCl₂N₂O

SMILES:

Brc1cc(cnc1)C(=O)NCCc1ccc(Cl)cc1Cl

InChI:

InChI=1/C14H11BrCl2N2O/c15-11-5-10(7-18-8-11)14(20)19-4-3-9-1-2-12(16)6-13(9)17/h1-2,5-8H,3-4H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7645 kcal/mol

Physical Properties
Molecular Weight: 374.065 g/mol	logS: -4.66121	SlogP: 4.12337	Reactive groups: 0

Topological Properties
Globularity: 0.0536146	Sterimol/B1: 2.31192	Sterimol/B2: 2.72456	Sterimol/B3: 4.31822
Sterimol/B4: 5.48157	Sterimol/L: 18.4767

Surface and Volume Properties
Accessible surface: 549.368	Positive charged surface: 225.518	Negative charged surface: 323.85	Volume: 286.125
Hydrophobic surface: 489.891	Hydrophilic surface: 59.477

Pharmacophoric Properties
Hydrogen bond donors: 1	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.