MMsINC Database Search


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

MMsINC code: MMs01074004

Type: Neutral
Formula: C₁₅H₁₆N₄

SMILES:

n1n(CNc2cc3c(nccc3)cc2)c(cc1C)C

InChI:

InChI=1/C15H16N4/c1-11-8-12(2)19(18-11)10-17-14-5-6-15-13(9-14)4-3-7-16-15/h3-9,17H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7965 kcal/mol

Physical Properties
Molecular Weight: 252.321 g/mol	logS: -2.22655	SlogP: 3.38414	Reactive groups: 0

Topological Properties
Globularity: 0.0801612	Sterimol/B1: 2.37103	Sterimol/B2: 2.47968	Sterimol/B3: 4.88412
Sterimol/B4: 5.60135	Sterimol/L: 16.3541

Surface and Volume Properties
Accessible surface: 509.002	Positive charged surface: 323.709	Negative charged surface: 179.874	Volume: 258.75
Hydrophobic surface: 446.581	Hydrophilic surface: 62.421

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.