MMsINC Database Search


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

MMsINC code: MMs02819451

Type: Neutral
Formula: C₈H₁₁N₃O

SMILES:

O=C(Nc1ccncc1)N(C)C

InChI:

InChI=1/C8H11N3O/c1-11(2)8(12)10-7-3-5-9-6-4-7/h3-6H,1-2H3,(H,9,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2904 kcal/mol

Physical Properties
Molecular Weight: 165.196 g/mol	logS: -0.06406	SlogP: 1.1751	Reactive groups: 0

Topological Properties
Globularity: 0.0420274	Sterimol/B1: 2.53225	Sterimol/B2: 2.79852	Sterimol/B3: 3.37925
Sterimol/B4: 4.7069	Sterimol/L: 11.6249

Surface and Volume Properties
Accessible surface: 362.458	Positive charged surface: 299.291	Negative charged surface: 63.1665	Volume: 163.75
Hydrophobic surface: 310.956	Hydrophilic surface: 51.502

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.