MMsINC Database Search


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MMsINC code: MMs02404750

Type: Neutral
Formula: C₁₃H₁₀BrN₃O₂

SMILES:

Brc1cc(\C=N/NC(=O)c2ccncc2)c(O)cc1

InChI:

InChI=1/C13H10BrN3O2/c14-11-1-2-12(18)10(7-11)8-16-17-13(19)9-3-5-15-6-4-9/h1-8,18H,(H,17,19)/b16-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.927 kcal/mol

Physical Properties
Molecular Weight: 320.146 g/mol	logS: -3.00845	SlogP: 2.3136	Reactive groups: 0

Topological Properties
Globularity: 0.0406053	Sterimol/B1: 3.0969	Sterimol/B2: 3.16964	Sterimol/B3: 3.59365
Sterimol/B4: 6.3995	Sterimol/L: 13.8511

Surface and Volume Properties
Accessible surface: 474.486	Positive charged surface: 255.645	Negative charged surface: 218.841	Volume: 250.625
Hydrophobic surface: 329.929	Hydrophilic surface: 144.557

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.