MMsINC Database Search


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MMsINC code: MMs00078654

Type: Neutral
Formula: C₁₂H₉N₃O

SMILES:

o1c2cccnc2nc1-c1cc(N)ccc1

InChI:

InChI=1/C12H9N3O/c13-9-4-1-3-8(7-9)12-15-11-10(16-12)5-2-6-14-11/h1-7H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7877 kcal/mol

Physical Properties
Molecular Weight: 211.224 g/mol	logS: -4.87291	SlogP: 2.472	Reactive groups: 0

Topological Properties
Globularity: 1.38131e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09909	Sterimol/B3: 2.48133
Sterimol/B4: 5.69274	Sterimol/L: 13.8006

Surface and Volume Properties
Accessible surface: 414.397	Positive charged surface: 260.563	Negative charged surface: 153.834	Volume: 199.75
Hydrophobic surface: 294.341	Hydrophilic surface: 120.056

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.