MMsINC Database Search


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MMsINC code: MMs02825135

Type: Neutral
Formula: C₁₃H₉N₃O₂

SMILES:

Oc1nc(nc2c1cccc2)-c1[nH+]cccc1[O-]

InChI:

InChI=1/C13H9N3O2/c17-10-6-3-7-14-11(10)12-15-9-5-2-1-4-8(9)13(18)16-12/h1-7,17H,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9875 kcal/mol

Physical Properties
Molecular Weight: 239.234 g/mol	logS: -3.35416	SlogP: 1.9603	Reactive groups: 0

Topological Properties
Globularity: 0.00215041	Sterimol/B1: 2.18523	Sterimol/B2: 2.22162	Sterimol/B3: 3.97607
Sterimol/B4: 5.06864	Sterimol/L: 14.1322

Surface and Volume Properties
Accessible surface: 434.29	Positive charged surface: 249.102	Negative charged surface: 179.652	Volume: 213.375
Hydrophobic surface: 272.788	Hydrophilic surface: 161.502

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 1
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.