MMsINC Database Search


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MMsINC code: MMs00065805

Type: Neutral
Formula: C₁₃H₁₃BrN₄O₂

SMILES:

Brc1cn(nc1C(=O)Nc1ccc(NC(=O)C)cc1)C

InChI:

InChI=1/C13H13BrN4O2/c1-8(19)15-9-3-5-10(6-4-9)16-13(20)12-11(14)7-18(2)17-12/h3-7H,1-2H3,(H,15,19)(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0414 kcal/mol

Physical Properties
Molecular Weight: 337.177 g/mol	logS: -3.13768	SlogP: 2.7525	Reactive groups: 0

Topological Properties
Globularity: 0.0175333	Sterimol/B1: 2.63505	Sterimol/B2: 3.51132	Sterimol/B3: 4.31672
Sterimol/B4: 5.20417	Sterimol/L: 17.3784

Surface and Volume Properties
Accessible surface: 542.588	Positive charged surface: 308.268	Negative charged surface: 234.32	Volume: 269
Hydrophobic surface: 414.319	Hydrophilic surface: 128.269

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.