MMsINC Database Search


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MMsINC code: MMs00477710

Type: Neutral
Formula: C₁₉H₁₄BrN₃

SMILES:

Brc1ccc(cc1)-c1nn(c2nc(ccc12)C)-c1ccccc1

InChI:

InChI=1/C19H14BrN3/c1-13-7-12-17-18(14-8-10-15(20)11-9-14)22-23(19(17)21-13)16-5-3-2-4-6-16/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8144 kcal/mol

Physical Properties
Molecular Weight: 364.246 g/mol	logS: -7.16335	SlogP: 5.15842	Reactive groups: 0

Topological Properties
Globularity: 0.0404323	Sterimol/B1: 2.34437	Sterimol/B2: 2.8512	Sterimol/B3: 2.87256
Sterimol/B4: 9.66663	Sterimol/L: 16.5242

Surface and Volume Properties
Accessible surface: 580.03	Positive charged surface: 269.05	Negative charged surface: 305.96	Volume: 315.375
Hydrophobic surface: 562.519	Hydrophilic surface: 17.511

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.