MMsINC Database Search


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MMsINC code: MMs02128739

Type: Neutral
Formula: C₁₂H₁₁N₃O₂

SMILES:

O1CCOc2c1cc(cc2)-c1nc(ncc1)N

InChI:

InChI=1/C12H11N3O2/c13-12-14-4-3-9(15-12)8-1-2-10-11(7-8)17-6-5-16-10/h1-4,7H,5-6H2,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.924 kcal/mol

Physical Properties
Molecular Weight: 229.239 g/mol	logS: -3.25514	SlogP: 1.497	Reactive groups: 0

Topological Properties
Globularity: 0.0150016	Sterimol/B1: 2.62661	Sterimol/B2: 2.90536	Sterimol/B3: 2.97158
Sterimol/B4: 6.15541	Sterimol/L: 13.5626

Surface and Volume Properties
Accessible surface: 426.739	Positive charged surface: 307.884	Negative charged surface: 113.32	Volume: 210.875
Hydrophobic surface: 297.507	Hydrophilic surface: 129.232

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.