MMsINC Database Search


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MMsINC code: MMs00730489

Type: Neutral
Formula: C₁₄H₁₂BrClN₂O₂

SMILES:

Brc1cc(Cl)c(OC(C(=O)Nc2ncccc2)C)cc1

InChI:

InChI=1/C14H12BrClN2O2/c1-9(14(19)18-13-4-2-3-7-17-13)20-12-6-5-10(15)8-11(12)16/h2-9H,1H3,(H,17,18,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0527 kcal/mol

Physical Properties
Molecular Weight: 355.619 g/mol	logS: -4.6367	SlogP: 3.9035	Reactive groups: 0

Topological Properties
Globularity: 0.0426731	Sterimol/B1: 2.29617	Sterimol/B2: 2.45152	Sterimol/B3: 4.94141
Sterimol/B4: 6.55436	Sterimol/L: 17.409

Surface and Volume Properties
Accessible surface: 545.424	Positive charged surface: 250.554	Negative charged surface: 294.87	Volume: 280.25
Hydrophobic surface: 472.031	Hydrophilic surface: 73.393

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

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.