MMsINC Database Search


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MMsINC code: MMs02259899

Type: Neutral
Formula: C₁₃H₉N₅O

SMILES:

ON=Nc1nc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C13H9N5O/c19-18-17-13-10-5-1-2-6-11(10)15-12(16-13)9-4-3-7-14-8-9/h1-8H,(H,15,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0354 kcal/mol

Physical Properties
Molecular Weight: 251.249 g/mol	logS: -3.66259	SlogP: 3.1647	Reactive groups: 0

Topological Properties
Globularity: 5.15048e-07	Sterimol/B1: 2.0992	Sterimol/B2: 2.10048	Sterimol/B3: 3.99892
Sterimol/B4: 7.5386	Sterimol/L: 14.1166

Surface and Volume Properties
Accessible surface: 461.164	Positive charged surface: 261.625	Negative charged surface: 188.468	Volume: 229.125
Hydrophobic surface: 342.906	Hydrophilic surface: 118.258

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.