MMsINC Database Search


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MMsINC code: MMs02163885

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O=C(Nc1ccc(N=Nc2ccccc2)cc1C)C

InChI:

InChI=1/C15H15N3O/c1-11-10-14(8-9-15(11)16-12(2)19)18-17-13-6-4-3-5-7-13/h3-10H,1-2H3,(H,16,19)/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5122 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -3.6476	SlogP: 4.36882	Reactive groups: 0

Topological Properties
Globularity: 0.00699805	Sterimol/B1: 2.27006	Sterimol/B2: 2.48586	Sterimol/B3: 2.49918
Sterimol/B4: 6.57577	Sterimol/L: 17.0034

Surface and Volume Properties
Accessible surface: 509.791	Positive charged surface: 293.207	Negative charged surface: 216.583	Volume: 253.5
Hydrophobic surface: 468.585	Hydrophilic surface: 41.206

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.