MMsINC Database Search


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

MMsINC code: MMs02815774

Type: Neutral
Formula: C₁₂H₁₅N₃O

SMILES:

Oc1nc(nc2c1cccc2)N(CC)CC

InChI:

InChI=1/C12H15N3O/c1-3-15(4-2)12-13-10-8-6-5-7-9(10)11(16)14-12/h5-8H,3-4H2,1-2H3,(H,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9108 kcal/mol

Physical Properties
Molecular Weight: 217.272 g/mol	logS: -3.2673	SlogP: 2.1816	Reactive groups: 0

Topological Properties
Globularity: 0.0820862	Sterimol/B1: 2.17316	Sterimol/B2: 3.04339	Sterimol/B3: 4.15939
Sterimol/B4: 6.42434	Sterimol/L: 12.3035

Surface and Volume Properties
Accessible surface: 441.931	Positive charged surface: 296.635	Negative charged surface: 140.118	Volume: 220
Hydrophobic surface: 305.867	Hydrophilic surface: 136.064

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.