MMsINC Database Search


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

MMsINC code: MMs03233286

Type: Neutral
Formula: C₁₀H₁₁N₃O

SMILES:

O(C)c1cc2n3CCNc3nc2cc1

InChI:

InChI=1/C10H11N3O/c1-14-7-2-3-8-9(6-7)13-5-4-11-10(13)12-8/h2-3,6H,4-5H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.358 kcal/mol

Physical Properties
Molecular Weight: 189.218 g/mol	logS: -2.29601	SlogP: 1.7368	Reactive groups: 0

Topological Properties
Globularity: 0.019665	Sterimol/B1: 2.38044	Sterimol/B2: 2.38122	Sterimol/B3: 2.75944
Sterimol/B4: 5.08934	Sterimol/L: 12.7669

Surface and Volume Properties
Accessible surface: 391.586	Positive charged surface: 300.928	Negative charged surface: 90.6587	Volume: 180.625
Hydrophobic surface: 289.242	Hydrophilic surface: 102.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.