MMsINC Database Search


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

MMsINC code: MMs00137517

Type: Neutral
Formula: C₁₆H₁₄N₄O

SMILES:

O(c1cc2nc([nH]c2cc1)C)c1cc2[nH]c(nc2cc1)C

InChI:

InChI=1/C16H14N4O/c1-9-17-13-5-3-11(7-15(13)19-9)21-12-4-6-14-16(8-12)20-10(2)18-14/h3-8H,1-2H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.133 kcal/mol

Physical Properties
Molecular Weight: 278.315 g/mol	logS: -3.99157	SlogP: 3.84834	Reactive groups: 0

Topological Properties
Globularity: 0.0492765	Sterimol/B1: 2.23358	Sterimol/B2: 3.60932	Sterimol/B3: 4.07952
Sterimol/B4: 5.10168	Sterimol/L: 17.8852

Surface and Volume Properties
Accessible surface: 520.693	Positive charged surface: 326.112	Negative charged surface: 194.581	Volume: 265
Hydrophobic surface: 424.556	Hydrophilic surface: 96.137

Pharmacophoric Properties
Hydrogen bond donors: 4	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.