MMsINC Database Search


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

MMsINC code: MMs02409803

Type: Neutral
Formula: C₁₄H₁₅N₃

SMILES:

N(=Nc1cc(ccc1)C)c1cc(C)c(N)cc1

InChI:

InChI=1/C14H15N3/c1-10-4-3-5-12(8-10)16-17-13-6-7-14(15)11(2)9-13/h3-9H,15H2,1-2H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1756 kcal/mol

Physical Properties
Molecular Weight: 225.295 g/mol	logS: -3.63295	SlogP: 4.30104	Reactive groups: 0

Topological Properties
Globularity: 0.00582161	Sterimol/B1: 2.10511	Sterimol/B2: 2.51242	Sterimol/B3: 3.04153
Sterimol/B4: 5.78319	Sterimol/L: 15.376

Surface and Volume Properties
Accessible surface: 481.973	Positive charged surface: 287.878	Negative charged surface: 194.095	Volume: 235.875
Hydrophobic surface: 430.742	Hydrophilic surface: 51.231

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.