MMsINC Database Search


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

MMsINC code: MMs00548080

Type: Tautomer
Formula: C₁₂H₁₅N₃

SMILES:

n1n(c(C)c(c1)C(N)C)-c1ccccc1

InChI:

InChI=1/C12H15N3/c1-9(13)12-8-14-15(10(12)2)11-6-4-3-5-7-11/h3-9H,13H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.78 kcal/mol

Physical Properties
Molecular Weight: 201.273 g/mol	logS: -1.84431	SlogP: 2.29592	Reactive groups: 0

Topological Properties
Globularity: 0.055276	Sterimol/B1: 2.12847	Sterimol/B2: 2.21426	Sterimol/B3: 3.95852
Sterimol/B4: 5.51677	Sterimol/L: 13.3175

Surface and Volume Properties
Accessible surface: 419.908	Positive charged surface: 260.91	Negative charged surface: 158.998	Volume: 211.625
Hydrophobic surface: 324.752	Hydrophilic surface: 95.156

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

Parent related molecule:

MMs00548079
CHEMBLOCK-ZINC04343466