MMsINC Database Search


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MMsINC code: MMs01908408

Type: Neutral
Formula: C₁₅H₁₄BrN₅O₂

SMILES:

Brc1cc\2c(N(CC)C(=O)/C/2=N\NC(=O)c2[nH]nc(c2)C)cc1

InChI:

InChI=1/C15H14BrN5O2/c1-3-21-12-5-4-9(16)7-10(12)13(15(21)23)19-20-14(22)11-6-8(2)17-18-11/h4-7H,3H2,1-2H3,(H,17,18)(H,20,22)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8615 kcal/mol

Physical Properties
Molecular Weight: 376.214 g/mol	logS: -4.40184	SlogP: 1.98122	Reactive groups: 0

Topological Properties
Globularity: 0.0163693	Sterimol/B1: 2.08998	Sterimol/B2: 3.46461	Sterimol/B3: 3.48143
Sterimol/B4: 7.63373	Sterimol/L: 17.195

Surface and Volume Properties
Accessible surface: 568.604	Positive charged surface: 273.359	Negative charged surface: 295.244	Volume: 302.625
Hydrophobic surface: 389.578	Hydrophilic surface: 179.026

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.