MMsINC Database Search


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MMsINC code: MMs02815933

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

Oc1nc(nc2c1cccc2)Cc1ccccc1N

InChI:

InChI=1/C15H13N3O/c16-12-7-3-1-5-10(12)9-14-17-13-8-4-2-6-11(13)15(19)18-14/h1-8H,9,16H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9756 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -3.43936	SlogP: 2.50837	Reactive groups: 0

Topological Properties
Globularity: 0.107839	Sterimol/B1: 2.52181	Sterimol/B2: 2.97601	Sterimol/B3: 4.462
Sterimol/B4: 6.65105	Sterimol/L: 13.3986

Surface and Volume Properties
Accessible surface: 475.632	Positive charged surface: 288.582	Negative charged surface: 181.514	Volume: 241.375
Hydrophobic surface: 352.56	Hydrophilic surface: 123.072

Pharmacophoric Properties
Hydrogen bond donors: 2	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.