MMsINC Database Search


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MMsINC code: MMs00568551

Type: Neutral
Formula: C₁₂H₉N₅O₂

SMILES:

O=C(C(=O)Nn1cnnc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H9N5O2/c18-11(12(19)16-17-6-14-15-7-17)9-5-13-10-4-2-1-3-8(9)10/h1-7,13H,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4839 kcal/mol

Physical Properties
Molecular Weight: 255.237 g/mol	logS: -2.55103	SlogP: 0.7124	Reactive groups: 0

Topological Properties
Globularity: 3.7933e-07	Sterimol/B1: 2.09887	Sterimol/B2: 2.10076	Sterimol/B3: 2.4458
Sterimol/B4: 5.79281	Sterimol/L: 15.5916

Surface and Volume Properties
Accessible surface: 447.838	Positive charged surface: 247.754	Negative charged surface: 194.241	Volume: 225.125
Hydrophobic surface: 276.832	Hydrophilic surface: 171.006

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.