MMsINC Database Search


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

MMsINC code: MMs03470550

Type: Neutral
Formula: C₁₅H₁₃N₅

SMILES:

n1c(N)c2cc3CCc4c(-c3nc2nc1N)cccc4

InChI:

InChI=1/C15H13N5/c16-13-11-7-9-6-5-8-3-1-2-4-10(8)12(9)18-14(11)20-15(17)19-13/h1-4,7H,5-6H2,(H4,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4959 kcal/mol

Physical Properties
Molecular Weight: 263.304 g/mol	logS: -5.39563	SlogP: 1.95474	Reactive groups: 0

Topological Properties
Globularity: 0.0162367	Sterimol/B1: 2.84547	Sterimol/B2: 3.06172	Sterimol/B3: 3.48248
Sterimol/B4: 5.90077	Sterimol/L: 14.3025

Surface and Volume Properties
Accessible surface: 472.122	Positive charged surface: 304.638	Negative charged surface: 158.036	Volume: 246.25
Hydrophobic surface: 269.051	Hydrophilic surface: 203.071

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.