MMsINC Database Search


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MMsINC code: MMs01078790

Type: Neutral
Formula: C₁₁H₉N₃O

SMILES:

O=C(Nc1ccncc1)c1ccncc1

InChI:

InChI=1/C11H9N3O/c15-11(9-1-5-12-6-2-9)14-10-3-7-13-8-4-10/h1-8H,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6816 kcal/mol

Physical Properties
Molecular Weight: 199.213 g/mol	logS: -0.83859	SlogP: 1.7289	Reactive groups: 0

Topological Properties
Globularity: 0.0205063	Sterimol/B1: 2.09746	Sterimol/B2: 2.54599	Sterimol/B3: 2.90942
Sterimol/B4: 4.93656	Sterimol/L: 12.802

Surface and Volume Properties
Accessible surface: 395.91	Positive charged surface: 282.436	Negative charged surface: 113.474	Volume: 187.375
Hydrophobic surface: 326.074	Hydrophilic surface: 69.836

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.