MMsINC Database Search


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MMsINC code: MMs00554382

Type: Neutral
Formula: C₁₂H₈BrN₅O₂

SMILES:

Brc1cn[nH]c1C(=O)N\N=C/1\c2c(NC\1=O)cccc2

InChI:

InChI=1/C12H8BrN5O2/c13-7-5-14-16-10(7)12(20)18-17-9-6-3-1-2-4-8(6)15-11(9)19/h1-5H,(H,14,16)(H,18,20)(H,15,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2845 kcal/mol

Physical Properties
Molecular Weight: 334.133 g/mol	logS: -3.86723	SlogP: 1.2584	Reactive groups: 0

Topological Properties
Globularity: 0.00194375	Sterimol/B1: 2.33108	Sterimol/B2: 2.43167	Sterimol/B3: 2.47291
Sterimol/B4: 7.61027	Sterimol/L: 14.3881

Surface and Volume Properties
Accessible surface: 488.482	Positive charged surface: 221.916	Negative charged surface: 266.566	Volume: 248
Hydrophobic surface: 289.324	Hydrophilic surface: 199.158

Pharmacophoric Properties
Hydrogen bond donors: 4	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.