MMsINC Database Search


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MMsINC code: MMs00046736

Type: Neutral
Formula: C₁₃H₁₁N₃O₂

SMILES:

O1C(C(=O)N)(C1c1cccnc1)c1ncccc1

InChI:

InChI=1/C13H11N3O2/c14-12(17)13(10-5-1-2-7-16-10)11(18-13)9-4-3-6-15-8-9/h1-8,11H,(H2,14,17)/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7802 kcal/mol

Physical Properties
Molecular Weight: 241.25 g/mol	logS: -1.33302	SlogP: 1.3357	Reactive groups: 1

Topological Properties
Globularity: 0.086792	Sterimol/B1: 2.47181	Sterimol/B2: 3.09834	Sterimol/B3: 3.75547
Sterimol/B4: 6.16675	Sterimol/L: 14.065

Surface and Volume Properties
Accessible surface: 444.535	Positive charged surface: 296.293	Negative charged surface: 148.242	Volume: 225.125
Hydrophobic surface: 317.533	Hydrophilic surface: 127.002

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.