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MMsINC code: MMs03204891

Type: Neutral
Formula: C₁₂H₉N₃O

SMILES:

Oc1ccccc1-c1[nH]c2c(n1)cncc2

InChI:

InChI=1/C12H9N3O/c16-11-4-2-1-3-8(11)12-14-9-5-6-13-7-10(9)15-12/h1-7,16H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7681 kcal/mol

Physical Properties
Molecular Weight: 211.224 g/mol	logS: -2.87015	SlogP: 2.3305	Reactive groups: 0

Topological Properties
Globularity: 0.00258045	Sterimol/B1: 2.11741	Sterimol/B2: 2.19923	Sterimol/B3: 2.44349
Sterimol/B4: 5.51006	Sterimol/L: 13.7823

Surface and Volume Properties
Accessible surface: 414.304	Positive charged surface: 273.393	Negative charged surface: 140.911	Volume: 197.75
Hydrophobic surface: 325.786	Hydrophilic surface: 88.518

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03204892
PUBCHEM-ZINC05117309