MMsINC Database Search


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MMsINC code: MMs01816019

Type: Neutral
Formula: C₁₉H₁₃BrN₄

SMILES:

Brc1ccc(Nc2nc(nc3c2cccc3)-c2ncccc2)cc1

InChI:

InChI=1/C19H13BrN4/c20-13-8-10-14(11-9-13)22-18-15-5-1-2-6-16(15)23-19(24-18)17-7-3-4-12-21-17/h1-12H,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3144 kcal/mol

Physical Properties
Molecular Weight: 377.245 g/mol	logS: -6.55271	SlogP: 5.1979	Reactive groups: 0

Topological Properties
Globularity: 0.0258498	Sterimol/B1: 2.48354	Sterimol/B2: 2.8033	Sterimol/B3: 2.82365
Sterimol/B4: 10.3511	Sterimol/L: 15.7014

Surface and Volume Properties
Accessible surface: 573.084	Positive charged surface: 285.202	Negative charged surface: 282.475	Volume: 319.375
Hydrophobic surface: 520.827	Hydrophilic surface: 52.257

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.