MMsINC Database Search


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MMsINC code: MMs00188251

Type: Neutral
Formula: C₁₅H₁₃BrN₄O₃

SMILES:

Brc1nc2N(C)C(=O)NC(=O)c2n1CCC(=O)c1ccccc1

InChI:

InChI=1/C15H13BrN4O3/c1-19-12-11(13(22)18-15(19)23)20(14(16)17-12)8-7-10(21)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,18,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.896102 kcal/mol

Physical Properties
Molecular Weight: 377.198 g/mol	logS: -4.46762	SlogP: 2.4846	Reactive groups: 0

Topological Properties
Globularity: 0.0941582	Sterimol/B1: 2.67505	Sterimol/B2: 3.71248	Sterimol/B3: 5.06031
Sterimol/B4: 5.84224	Sterimol/L: 16.3419

Surface and Volume Properties
Accessible surface: 557.834	Positive charged surface: 288.394	Negative charged surface: 269.441	Volume: 296.375
Hydrophobic surface: 384.484	Hydrophilic surface: 173.35

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