MMsINC Database Search


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MMsINC code: MMs02203702

Type: Tautomer
Formula: C₁₅H₁₃BrN₄

SMILES:

Brc1ccccc1N\N=C\c1nc2c(n1C)cccc2

InChI:

InChI=1/C15H13BrN4/c1-20-14-9-5-4-8-13(14)18-15(20)10-17-19-12-7-3-2-6-11(12)16/h2-10,19H,1H3/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1964 kcal/mol

Physical Properties
Molecular Weight: 329.201 g/mol	logS: -4.24283	SlogP: 4.141	Reactive groups: 0

Topological Properties
Globularity: 0.00283087	Sterimol/B1: 2.18677	Sterimol/B2: 2.33024	Sterimol/B3: 2.5127
Sterimol/B4: 7.28162	Sterimol/L: 16.5311

Surface and Volume Properties
Accessible surface: 541.094	Positive charged surface: 285.286	Negative charged surface: 255.809	Volume: 278.125
Hydrophobic surface: 489.703	Hydrophilic surface: 51.391

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02203701
NANOSIN-ZINC03902107