MMsINC Database Search


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

MMsINC code: MMs00891186

Type: Neutral
Formula: C₁₇H₁₇N₅

SMILES:

n12ncnc1NC(CC2c1ccccc1C)c1cccnc1

InChI:

InChI=1/C17H17N5/c1-12-5-2-3-7-14(12)16-9-15(13-6-4-8-18-10-13)21-17-19-11-20-22(16)17/h2-8,10-11,15-16H,9H2,1H3,(H,19,20,21)/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9565 kcal/mol

Physical Properties
Molecular Weight: 291.358 g/mol	logS: -3.37778	SlogP: 3.31882	Reactive groups: 0

Topological Properties
Globularity: 0.197341	Sterimol/B1: 1.969	Sterimol/B2: 2.58293	Sterimol/B3: 6.82845
Sterimol/B4: 7.22952	Sterimol/L: 14.1257

Surface and Volume Properties
Accessible surface: 519.275	Positive charged surface: 350.849	Negative charged surface: 168.426	Volume: 285.625
Hydrophobic surface: 406.078	Hydrophilic surface: 113.197

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.