MMsINC Database Search


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

MMsINC code: MMs02679807

Type: Neutral
Formula: C₁₇H₁₆N₆

SMILES:

[nH]1c2cc(ccc2nc1C)-c1nn(nn1)Cc1ccc(cc1)C

InChI:

InChI=1/C17H16N6/c1-11-3-5-13(6-4-11)10-23-21-17(20-22-23)14-7-8-15-16(9-14)19-12(2)18-15/h3-9H,10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8378 kcal/mol

Physical Properties
Molecular Weight: 304.357 g/mol	logS: -4.56894	SlogP: 3.14794	Reactive groups: 0

Topological Properties
Globularity: 0.0691343	Sterimol/B1: 2.43684	Sterimol/B2: 2.72582	Sterimol/B3: 5.00284
Sterimol/B4: 6.72518	Sterimol/L: 18.4434

Surface and Volume Properties
Accessible surface: 580.863	Positive charged surface: 339.805	Negative charged surface: 241.058	Volume: 292.25
Hydrophobic surface: 463.069	Hydrophilic surface: 117.794

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.