MMsINC Database Search


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MMsINC code: MMs00718050

Type: Neutral
Formula: C₂₁H₁₅BrN₄

SMILES:

Brc1ccc(cc1)\C=N/n1c(nnc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H15BrN4/c22-19-13-11-16(12-14-19)15-23-26-20(17-7-3-1-4-8-17)24-25-21(26)18-9-5-2-6-10-18/h1-15H/b23-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.291 kcal/mol

Physical Properties
Molecular Weight: 403.283 g/mol	logS: -8.34624	SlogP: 5.2568	Reactive groups: 0

Topological Properties
Globularity: 0.209762	Sterimol/B1: 2.20691	Sterimol/B2: 3.72466	Sterimol/B3: 5.55275
Sterimol/B4: 8.1644	Sterimol/L: 15.2809

Surface and Volume Properties
Accessible surface: 589.765	Positive charged surface: 266.966	Negative charged surface: 322.799	Volume: 346.875
Hydrophobic surface: 544.196	Hydrophilic surface: 45.569

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.