MMsINC Database Search


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

MMsINC code: MMs02696705

Type: Neutral
Formula: C₁₅H₁₅N₃

SMILES:

n1c2c(n(C)c1Nc1cc(ccc1)C)cccc2

InChI:

InChI=1/C15H15N3/c1-11-6-5-7-12(10-11)16-15-17-13-8-3-4-9-14(13)18(15)2/h3-10H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -4.39457	SlogP: 3.98452	Reactive groups: 0

Topological Properties
Globularity: 0.0363034	Sterimol/B1: 2.36032	Sterimol/B2: 2.44943	Sterimol/B3: 3.50609
Sterimol/B4: 7.13038	Sterimol/L: 13.9647

Surface and Volume Properties
Accessible surface: 480.698	Positive charged surface: 304.887	Negative charged surface: 175.811	Volume: 244.5
Hydrophobic surface: 446.431	Hydrophilic surface: 34.267

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