MMsINC Database Search


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MMsINC code: MMs01888504

Type: Neutral
Formula: C₁₆H₁₇BrN₄O

SMILES:

Brc1ccc(cc1)/C(=N\NC(=O)c1n[nH]c2c1CCCC2)/C

InChI:

InChI=1/C16H17BrN4O/c1-10(11-6-8-12(17)9-7-11)18-21-16(22)15-13-4-2-3-5-14(13)19-20-15/h6-9H,2-5H2,1H3,(H,19,20)(H,21,22)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7009 kcal/mol

Physical Properties
Molecular Weight: 361.243 g/mol	logS: -4.61247	SlogP: 3.20494	Reactive groups: 0

Topological Properties
Globularity: 0.0115741	Sterimol/B1: 2.12958	Sterimol/B2: 2.91749	Sterimol/B3: 2.99222
Sterimol/B4: 6.76979	Sterimol/L: 18.8816

Surface and Volume Properties
Accessible surface: 577.839	Positive charged surface: 329.654	Negative charged surface: 248.185	Volume: 304.375
Hydrophobic surface: 457.77	Hydrophilic surface: 120.069

Pharmacophoric Properties
Hydrogen bond donors: 3	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.