MMsINC Database Search


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MMsINC code: MMs00587042

Type: Neutral
Formula: C₁₃H₉N₃O

SMILES:

O=C1NC(=Nc2c1cccc2)c1cccnc1

InChI:

InChI=1/C13H9N3O/c17-13-10-5-1-2-6-11(10)15-12(16-13)9-4-3-7-14-8-9/h1-8H,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2459 kcal/mol

Physical Properties
Molecular Weight: 223.235 g/mol	logS: -2.70121	SlogP: 1.9033	Reactive groups: 0

Topological Properties
Globularity: 4.60689e-07	Sterimol/B1: 2.09707	Sterimol/B2: 2.10269	Sterimol/B3: 3.91782
Sterimol/B4: 5.01516	Sterimol/L: 14.172

Surface and Volume Properties
Accessible surface: 417.632	Positive charged surface: 251.716	Negative charged surface: 165.916	Volume: 210.375
Hydrophobic surface: 328.324	Hydrophilic surface: 89.308

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.