MMsINC Database Search


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

MMsINC code: MMs03205149

Type: Neutral
Formula: C₁₆H₁₅N₅

SMILES:

[nH]1c2c(nc1)C(NCC2)(c1ncccc1)c1ncccc1

InChI:

InChI=1/C16H15N5/c1-3-8-17-13(5-1)16(14-6-2-4-9-18-14)15-12(7-10-21-16)19-11-20-15/h1-6,8-9,11,21H,7,10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.59 kcal/mol

Physical Properties
Molecular Weight: 277.331 g/mol	logS: -1.54467	SlogP: 1.94877	Reactive groups: 0

Topological Properties
Globularity: 0.443107	Sterimol/B1: 2.52274	Sterimol/B2: 3.44994	Sterimol/B3: 6.34201
Sterimol/B4: 7.38587	Sterimol/L: 11.7773

Surface and Volume Properties
Accessible surface: 487.16	Positive charged surface: 376.958	Negative charged surface: 110.202	Volume: 266.5
Hydrophobic surface: 433.849	Hydrophilic surface: 53.311

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03205150
PUBCHEM-ZINC05117575