MMsINC Database Search


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

MMsINC code: MMs03807417

Type: Neutral
Formula: C₂₀H₁₇N₅

SMILES:

n1c(c2ncn(c2nc1N)Cc1ccccc1)\C=C\c1ccccc1

InChI:

InChI=1/C20H17N5/c21-20-23-17(12-11-15-7-3-1-4-8-15)18-19(24-20)25(14-22-18)13-16-9-5-2-6-10-16/h1-12,14H,13H2,(H2,21,23,24)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2707 kcal/mol

Physical Properties
Molecular Weight: 327.391 g/mol	logS: -5.85667	SlogP: 3.8936	Reactive groups: 0

Topological Properties
Globularity: 0.061651	Sterimol/B1: 2.4145	Sterimol/B2: 4.04535	Sterimol/B3: 5.76844
Sterimol/B4: 6.08871	Sterimol/L: 17.6054

Surface and Volume Properties
Accessible surface: 607.211	Positive charged surface: 369.969	Negative charged surface: 237.242	Volume: 325
Hydrophobic surface: 477.649	Hydrophilic surface: 129.562

Pharmacophoric Properties
Hydrogen bond donors: 1	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.