MMsINC Database Search


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MMsINC code: MMs03934770

Type: Neutral
Formula: C₁₆H₁₃BrN₄

SMILES:

Brc1cc(ccc1)-c1nc(NC)c(nn1)-c1ccccc1

InChI:

InChI=1/C16H13BrN4/c1-18-16-14(11-6-3-2-4-7-11)20-21-15(19-16)12-8-5-9-13(17)10-12/h2-10H,1H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1564 kcal/mol

Physical Properties
Molecular Weight: 341.212 g/mol	logS: -6.08695	SlogP: 4.0098	Reactive groups: 0

Topological Properties
Globularity: 0.0250527	Sterimol/B1: 2.30104	Sterimol/B2: 2.4145	Sterimol/B3: 3.35895
Sterimol/B4: 7.20324	Sterimol/L: 16.283

Surface and Volume Properties
Accessible surface: 543.761	Positive charged surface: 268.428	Negative charged surface: 266.09	Volume: 289
Hydrophobic surface: 482.145	Hydrophilic surface: 61.616

Pharmacophoric Properties
Hydrogen bond donors: 1	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.