MMsINC Database Search


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

MMsINC code: MMs01764440

Type: Neutral
Formula: C₂₀H₁₂N₄O

SMILES:

O=C1n2c(nc3c2cc2nc([nH]c2c3)C)-c2c3c1cccc3ccc2

InChI:

InChI=1/C20H12N4O/c1-10-21-14-8-16-17(9-15(14)22-10)24-19(23-16)12-6-2-4-11-5-3-7-13(18(11)12)20(24)25/h2-9H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7709 kcal/mol

Physical Properties
Molecular Weight: 324.343 g/mol	logS: -7.18383	SlogP: 4.04312	Reactive groups: 0

Topological Properties
Globularity: 0.00232876	Sterimol/B1: 2.09889	Sterimol/B2: 2.5119	Sterimol/B3: 4.3051
Sterimol/B4: 5.55444	Sterimol/L: 16.9863

Surface and Volume Properties
Accessible surface: 537.552	Positive charged surface: 295.016	Negative charged surface: 232.145	Volume: 297.75
Hydrophobic surface: 434.641	Hydrophilic surface: 102.911

Pharmacophoric Properties
Hydrogen bond donors: 2	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.