MMsINC Database Search


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MMsINC code: MMs00688346

Type: Neutral
Formula: C₁₆H₁₆BrN₅O₂

SMILES:

Brc1cc\2c(N(CCC)C(=O)/C/2=N/NC(=O)c2n[nH]c(c2)C)cc1

InChI:

InChI=1/C16H16BrN5O2/c1-3-6-22-13-5-4-10(17)8-11(13)14(16(22)24)20-21-15(23)12-7-9(2)18-19-12/h4-5,7-8H,3,6H2,1-2H3,(H,18,19)(H,21,23)/b20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2749 kcal/mol

Physical Properties
Molecular Weight: 390.241 g/mol	logS: -4.60361	SlogP: 2.37132	Reactive groups: 0

Topological Properties
Globularity: 0.0161455	Sterimol/B1: 2.16556	Sterimol/B2: 2.43819	Sterimol/B3: 3.17022
Sterimol/B4: 11.0938	Sterimol/L: 16.7445

Surface and Volume Properties
Accessible surface: 615.895	Positive charged surface: 326.194	Negative charged surface: 289.701	Volume: 317.5
Hydrophobic surface: 427.273	Hydrophilic surface: 188.622

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.