MMsINC Database Search


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MMsINC code: MMs00688167

Type: Neutral
Formula: C₁₉H₁₅BrN₄

SMILES:

Brc1ccc(cc1)-c1nc(-n2nc(cc2C)C)c2c(n1)cccc2

InChI:

InChI=1/C19H15BrN4/c1-12-11-13(2)24(23-12)19-16-5-3-4-6-17(16)21-18(22-19)14-7-9-15(20)10-8-14/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8909 kcal/mol

Physical Properties
Molecular Weight: 379.261 g/mol	logS: -7.00242	SlogP: 4.86184	Reactive groups: 0

Topological Properties
Globularity: 0.0592904	Sterimol/B1: 2.49398	Sterimol/B2: 3.07352	Sterimol/B3: 5.1323
Sterimol/B4: 8.5357	Sterimol/L: 16.6931

Surface and Volume Properties
Accessible surface: 590.004	Positive charged surface: 279.588	Negative charged surface: 299.608	Volume: 326.875
Hydrophobic surface: 548.153	Hydrophilic surface: 41.851

Pharmacophoric Properties
Hydrogen bond donors: 0	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.