MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00421891

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O(C)c1cc(ccc1O)C(n1nnc2c1cccc2)C

InChI:

InChI=1/C15H15N3O2/c1-10(11-7-8-14(19)15(9-11)20-2)18-13-6-4-3-5-12(13)16-17-18/h3-10,19H,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9173 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -2.83421	SlogP: 2.8503	Reactive groups: 0

Topological Properties
Globularity: 0.185398	Sterimol/B1: 2.13841	Sterimol/B2: 2.78038	Sterimol/B3: 6.32906
Sterimol/B4: 6.52639	Sterimol/L: 13.5008

Surface and Volume Properties
Accessible surface: 503.712	Positive charged surface: 308.454	Negative charged surface: 195.258	Volume: 257.375
Hydrophobic surface: 377.833	Hydrophilic surface: 125.879

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.