MMsINC Database Search


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

MMsINC code: MMs02095106

Type: Neutral
Formula: C₁₈H₁₇N₇

SMILES:

n1nc(n(Cc2ccncc2)c1-c1cnn(c1N)-c1ccccc1)C

InChI:

InChI=1/C18H17N7/c1-13-22-23-18(24(13)12-14-7-9-20-10-8-14)16-11-21-25(17(16)19)15-5-3-2-4-6-15/h2-11H,12,19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.06 kcal/mol

Physical Properties
Molecular Weight: 331.383 g/mol	logS: -3.25115	SlogP: 2.73112	Reactive groups: 0

Topological Properties
Globularity: 0.0820992	Sterimol/B1: 2.56577	Sterimol/B2: 3.41703	Sterimol/B3: 3.88599
Sterimol/B4: 7.61991	Sterimol/L: 15.9536

Surface and Volume Properties
Accessible surface: 551.239	Positive charged surface: 330.362	Negative charged surface: 220.877	Volume: 314.75
Hydrophobic surface: 437.819	Hydrophilic surface: 113.42

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.