MMsINC Database Search


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MMsINC code: MMs02738584

Type: Neutral
Formula: C₁₅H₁₁N₃O

SMILES:

O=C(Nc1c2c(nccc2)ccc1)c1ccncc1

InChI:

InChI=1/C15H11N3O/c19-15(11-6-9-16-10-7-11)18-14-5-1-4-13-12(14)3-2-8-17-13/h1-10H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0261 kcal/mol

Physical Properties
Molecular Weight: 249.273 g/mol	logS: -2.68527	SlogP: 2.8821	Reactive groups: 0

Topological Properties
Globularity: 0.0141042	Sterimol/B1: 2.24634	Sterimol/B2: 2.55423	Sterimol/B3: 2.87083
Sterimol/B4: 7.41528	Sterimol/L: 14.2691

Surface and Volume Properties
Accessible surface: 457.744	Positive charged surface: 289.25	Negative charged surface: 162.959	Volume: 237.125
Hydrophobic surface: 388.846	Hydrophilic surface: 68.898

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.