MMsINC Database Search


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MMsINC code: MMs00282369

Type: Neutral
Formula: C₁₄H₁₃BrN₂O

SMILES:

Brc1ccc(cc1)CC(=O)NCc1cccnc1

InChI:

InChI=1/C14H13BrN2O/c15-13-5-3-11(4-6-13)8-14(18)17-10-12-2-1-7-16-9-12/h1-7,9H,8,10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2428 kcal/mol

Physical Properties
Molecular Weight: 305.175 g/mol	logS: -3.19263	SlogP: 2.96937	Reactive groups: 0

Topological Properties
Globularity: 0.0415893	Sterimol/B1: 2.70982	Sterimol/B2: 3.03637	Sterimol/B3: 3.30299
Sterimol/B4: 4.7302	Sterimol/L: 17.6543

Surface and Volume Properties
Accessible surface: 515.54	Positive charged surface: 290.158	Negative charged surface: 225.382	Volume: 256.625
Hydrophobic surface: 452.75	Hydrophilic surface: 62.79

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.