MMsINC Database Search


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MMsINC code: MMs03754473

Type: Neutral
Formula: C₁₉H₁₅BrN₄O₂

SMILES:

Brc1cc(\C=N\N\C(=N/c2ccccc2)\c2ncccc2)c(O)cc1O

InChI:

InChI=1/C19H15BrN4O2/c20-15-10-13(17(25)11-18(15)26)12-22-24-19(16-8-4-5-9-21-16)23-14-6-2-1-3-7-14/h1-12,25-26H,(H,23,24)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.344 kcal/mol

Physical Properties
Molecular Weight: 411.259 g/mol	logS: -4.71805	SlogP: 3.9573	Reactive groups: 0

Topological Properties
Globularity: 0.0436914	Sterimol/B1: 3.3649	Sterimol/B2: 3.45222	Sterimol/B3: 3.52749
Sterimol/B4: 9.74109	Sterimol/L: 15.7847

Surface and Volume Properties
Accessible surface: 625.408	Positive charged surface: 347.789	Negative charged surface: 277.62	Volume: 340.625
Hydrophobic surface: 518.128	Hydrophilic surface: 107.28

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.