MMsINC Database Search


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MMsINC code: MMs01949694

Type: Neutral
Formula: C₁₃H₈N₆O₂

SMILES:

O=C1NC(=O)NC2=Nc3nc(cn3N=C12)-c1ccccc1

InChI:

InChI=1/C13H8N6O2/c20-11-9-10(16-13(21)17-11)15-12-14-8(6-19(12)18-9)7-4-2-1-3-5-7/h1-6H,(H2,14,15,16,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5584 kcal/mol

Physical Properties
Molecular Weight: 280.247 g/mol	logS: -4.62845	SlogP: 0.6372	Reactive groups: 0

Topological Properties
Globularity: 1.0094e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0999	Sterimol/B3: 3.61583
Sterimol/B4: 4.43134	Sterimol/L: 16.3307

Surface and Volume Properties
Accessible surface: 467.999	Positive charged surface: 239.977	Negative charged surface: 228.022	Volume: 235.5
Hydrophobic surface: 210.614	Hydrophilic surface: 257.385

Pharmacophoric Properties
Hydrogen bond donors: 2	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.