MMsINC Database Search


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MMsINC code: MMs01495887

Type: Neutral
Formula: C₁₄H₁₆BrN₃O₃

SMILES:

Brc1cc(cnc1)C(OCC(=O)NC(C(C)C)(C#N)C)=O

InChI:

InChI=1/C14H16BrN3O3/c1-9(2)14(3,8-16)18-12(19)7-21-13(20)10-4-11(15)6-17-5-10/h4-6,9H,7H2,1-3H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0229 kcal/mol

Physical Properties
Molecular Weight: 354.204 g/mol	logS: -3.20676	SlogP: 2.05538	Reactive groups: 0

Topological Properties
Globularity: 0.0376215	Sterimol/B1: 2.45178	Sterimol/B2: 2.6312	Sterimol/B3: 4.83716
Sterimol/B4: 5.50838	Sterimol/L: 18.3677

Surface and Volume Properties
Accessible surface: 561.655	Positive charged surface: 300.109	Negative charged surface: 261.546	Volume: 292.75
Hydrophobic surface: 366.987	Hydrophilic surface: 194.668

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.