MMsINC Database Search


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

MMsINC code: MMs02697171

Type: Neutral
Formula: C₁₅H₁₆N₄

SMILES:

n1cccc(C)c1Nc1nc2c(n1CC)cccc2

InChI:

InChI=1/C15H16N4/c1-3-19-13-9-5-4-8-12(13)17-15(19)18-14-11(2)7-6-10-16-14/h4-10H,3H2,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9204 kcal/mol

Physical Properties
Molecular Weight: 252.321 g/mol	logS: -3.46145	SlogP: 3.76962	Reactive groups: 0

Topological Properties
Globularity: 0.0302099	Sterimol/B1: 2.05937	Sterimol/B2: 2.56586	Sterimol/B3: 3.42915
Sterimol/B4: 7.95453	Sterimol/L: 14.2089

Surface and Volume Properties
Accessible surface: 493.821	Positive charged surface: 325.776	Negative charged surface: 168.046	Volume: 255.5
Hydrophobic surface: 434.211	Hydrophilic surface: 59.61

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.