MMsINC Database Search


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

MMsINC code: MMs01222142

Type: Tautomer
Formula: C₁₆H₁₇N₇

SMILES:

n1ccccc1N1CCN(CC1)c1nnnn1-c1ccccc1

InChI:

InChI=1/C16H17N7/c1-2-6-14(7-3-1)23-16(18-19-20-23)22-12-10-21(11-13-22)15-8-4-5-9-17-15/h1-9H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.737 kcal/mol

Physical Properties
Molecular Weight: 307.361 g/mol	logS: -2.50619	SlogP: 1.3839	Reactive groups: 0

Topological Properties
Globularity: 0.0770258	Sterimol/B1: 2.53677	Sterimol/B2: 2.87389	Sterimol/B3: 3.95413
Sterimol/B4: 7.98138	Sterimol/L: 15.0144

Surface and Volume Properties
Accessible surface: 531.991	Positive charged surface: 321.24	Negative charged surface: 177.109	Volume: 291.375
Hydrophobic surface: 457.459	Hydrophilic surface: 74.532

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Parent related molecule:

MMs01222141
ENAMINE-ZINC00038130