MMsINC Database Search


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MMsINC code: MMs02194927

Type: Neutral
Formula: C₁₄H₁₃BrN₂O

SMILES:

Brc1cc(cnc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C14H13BrN2O/c1-10(11-5-3-2-4-6-11)17-14(18)12-7-13(15)9-16-8-12/h2-10H,1H3,(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1116 kcal/mol

Physical Properties
Molecular Weight: 305.175 g/mol	logS: -3.45837	SlogP: 3.4306	Reactive groups: 0

Topological Properties
Globularity: 0.0731769	Sterimol/B1: 2.1382	Sterimol/B2: 2.31656	Sterimol/B3: 4.66047
Sterimol/B4: 6.14542	Sterimol/L: 15.5773

Surface and Volume Properties
Accessible surface: 500.665	Positive charged surface: 251.586	Negative charged surface: 249.078	Volume: 255.625
Hydrophobic surface: 430.831	Hydrophilic surface: 69.834

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.