MMsINC Database Search


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

MMsINC code: MMs00202933

Type: Neutral
Formula: C₁₁H₁₃N₃O

SMILES:

O(C)c1ccc(cc1)-c1n(C)c(nc1)N

InChI:

InChI=1/C11H13N3O/c1-14-10(7-13-11(14)12)8-3-5-9(15-2)6-4-8/h3-7H,1-2H3,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0537 kcal/mol

Physical Properties
Molecular Weight: 203.245 g/mol	logS: -2.65129	SlogP: 2.0371	Reactive groups: 0

Topological Properties
Globularity: 0.0174328	Sterimol/B1: 1.98831	Sterimol/B2: 2.13231	Sterimol/B3: 2.812
Sterimol/B4: 6.05844	Sterimol/L: 14.2383

Surface and Volume Properties
Accessible surface: 409.063	Positive charged surface: 308.773	Negative charged surface: 100.29	Volume: 201.5
Hydrophobic surface: 298.617	Hydrophilic surface: 110.446

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.