MMsINC Database Search


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MMsINC code: MMs00046737

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)=48.5844 kcal/mol

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

Topological Properties
Globularity: 0.220326	Sterimol/B1: 2.94797	Sterimol/B2: 3.34802	Sterimol/B3: 4.2319
Sterimol/B4: 7.09095	Sterimol/L: 11.7606

Surface and Volume Properties
Accessible surface: 435.363	Positive charged surface: 287.406	Negative charged surface: 147.957	Volume: 225.25
Hydrophobic surface: 302.699	Hydrophilic surface: 132.664

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.