MMsINC Database Search


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MMsINC code: MMs01239831

Type: Neutral
Formula: C₁₁H₉N₃O

SMILES:

O=C1Nc2n(nc(c2)C)-c2c1cccc2

InChI:

InChI=1/C11H9N3O/c1-7-6-10-12-11(15)8-4-2-3-5-9(8)14(10)13-7/h2-6H,1H3,(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3366 kcal/mol

Physical Properties
Molecular Weight: 199.213 g/mol	logS: -2.48793	SlogP: 1.74642	Reactive groups: 0

Topological Properties
Globularity: 0.00833455	Sterimol/B1: 2.09888	Sterimol/B2: 2.51215	Sterimol/B3: 3.377
Sterimol/B4: 5.76035	Sterimol/L: 12.4234

Surface and Volume Properties
Accessible surface: 387.559	Positive charged surface: 205.613	Negative charged surface: 181.946	Volume: 186.375
Hydrophobic surface: 303.364	Hydrophilic surface: 84.195

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.