MMsINC Database Search


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

MMsINC code: MMs00821985

Type: Neutral
Formula: C₂₁H₁₇N₅

SMILES:

n1c(nc2c(cccc2)c1N\N=C\c1cccnc1)-c1ccc(cc1)C

InChI:

InChI=1/C21H17N5/c1-15-8-10-17(11-9-15)20-24-19-7-3-2-6-18(19)21(25-20)26-23-14-16-5-4-12-22-13-16/h2-14H,1H3,(H,24,25,26)/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8787 kcal/mol

Physical Properties
Molecular Weight: 339.402 g/mol	logS: -5.96915	SlogP: 4.44622	Reactive groups: 0

Topological Properties
Globularity: 0.00267609	Sterimol/B1: 2.10414	Sterimol/B2: 2.19998	Sterimol/B3: 2.51227
Sterimol/B4: 12.4401	Sterimol/L: 16.0236

Surface and Volume Properties
Accessible surface: 622.025	Positive charged surface: 375.867	Negative charged surface: 235.538	Volume: 336.875
Hydrophobic surface: 534.789	Hydrophilic surface: 87.236

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.