MMsINC Database Search


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

MMsINC code: MMs03247104

Type: Neutral
Formula: C₁₀H₁₁N₃O

SMILES:

O(C(n1ncnc1)c1ccccc1)C

InChI:

InChI=1/C10H11N3O/c1-14-10(13-8-11-7-12-13)9-5-3-2-4-6-9/h2-8,10H,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.872 kcal/mol

Physical Properties
Molecular Weight: 189.218 g/mol	logS: -1.66866	SlogP: 1.5669	Reactive groups: 0

Topological Properties
Globularity: 0.221497	Sterimol/B1: 2.27575	Sterimol/B2: 3.49719	Sterimol/B3: 4.0684
Sterimol/B4: 7.65027	Sterimol/L: 10.6285

Surface and Volume Properties
Accessible surface: 396.608	Positive charged surface: 276.751	Negative charged surface: 119.857	Volume: 186.875
Hydrophobic surface: 323.225	Hydrophilic surface: 73.383

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.