MMsINC Database Search


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

MMsINC code: MMs02231337

Type: Tautomer
Formula: C₁₅H₁₇N₃

SMILES:

N(Cc1ccccc1)(Cc1ccccc1)C(N)=N

InChI:

InChI=1/C15H17N3/c16-15(17)18(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H3,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2741 kcal/mol

Physical Properties
Molecular Weight: 239.322 g/mol	logS: -3.34089	SlogP: 3.11507	Reactive groups: 0

Topological Properties
Globularity: 0.0897623	Sterimol/B1: 3.00451	Sterimol/B2: 3.3215	Sterimol/B3: 3.49103
Sterimol/B4: 6.23726	Sterimol/L: 14.4026

Surface and Volume Properties
Accessible surface: 466.997	Positive charged surface: 283.063	Negative charged surface: 183.934	Volume: 253.125
Hydrophobic surface: 370.056	Hydrophilic surface: 96.941

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs02231336
NCID-ZINC01571143