MMsINC Database Search


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

MMsINC code: MMs02819654

Type: Neutral
Formula: C₁₂H₁₃N₃O

SMILES:

O(C)c1ccc(cc1)-c1nc(nc(N)c1)C

InChI:

InChI=1/C12H13N3O/c1-8-14-11(7-12(13)15-8)9-3-5-10(16-2)6-4-9/h3-7H,1-2H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1566 kcal/mol

Physical Properties
Molecular Weight: 215.256 g/mol	logS: -2.75773	SlogP: 2.04282	Reactive groups: 0

Topological Properties
Globularity: 0.00926932	Sterimol/B1: 2.31651	Sterimol/B2: 2.37522	Sterimol/B3: 2.51195
Sterimol/B4: 6.83933	Sterimol/L: 14.3963

Surface and Volume Properties
Accessible surface: 444	Positive charged surface: 301.565	Negative charged surface: 136.843	Volume: 213.875
Hydrophobic surface: 323.036	Hydrophilic surface: 120.964

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.