MMsINC Database Search


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

MMsINC code: MMs00557163

Type: Neutral
Formula: C₁₅H₁₀N₄

SMILES:

n1c/2c(nc3c1cccc3)-c1c(cccc1)\C\2=N\N

InChI:

InChI=1/C15H10N4/c16-19-14-10-6-2-1-5-9(10)13-15(14)18-12-8-4-3-7-11(12)17-13/h1-8H,16H2/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.346 kcal/mol

Physical Properties
Molecular Weight: 246.273 g/mol	logS: -3.84018	SlogP: 2.3213	Reactive groups: 0

Topological Properties
Globularity: 7.86788e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09893	Sterimol/B3: 2.56132
Sterimol/B4: 7.81636	Sterimol/L: 14.1791

Surface and Volume Properties
Accessible surface: 457.786	Positive charged surface: 257.236	Negative charged surface: 194.735	Volume: 235.25
Hydrophobic surface: 322.624	Hydrophilic surface: 135.162

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.