MMsINC Database Search


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MMsINC code: MMs02685377

Type: Neutral
Formula: C₁₄H₁₃BrN₂O

SMILES:

Brc1cc(C)c(NC(=O)c2cccnc2)c(c1)C

InChI:

InChI=1/C14H13BrN2O/c1-9-6-12(15)7-10(2)13(9)17-14(18)11-4-3-5-16-8-11/h3-8H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8786 kcal/mol

Physical Properties
Molecular Weight: 305.175 g/mol	logS: -3.50806	SlogP: 3.71324	Reactive groups: 0

Topological Properties
Globularity: 0.0874529	Sterimol/B1: 2.11742	Sterimol/B2: 3.34847	Sterimol/B3: 3.5976
Sterimol/B4: 7.18485	Sterimol/L: 15.6021

Surface and Volume Properties
Accessible surface: 488.287	Positive charged surface: 252.322	Negative charged surface: 235.965	Volume: 256.125
Hydrophobic surface: 446.624	Hydrophilic surface: 41.663

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.