MMsINC Database Search


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

MMsINC code: MMs00917920

Type: Neutral
Formula: C₂₀H₁₆N₄O₃

SMILES:

O1c2cc(Nc3n4c(nc3-c3ccc(OC)cc3)C=NC=C4)ccc2OC1

InChI:

InChI=1/C20H16N4O3/c1-25-15-5-2-13(3-6-15)19-20(24-9-8-21-11-18(24)23-19)22-14-4-7-16-17(10-14)27-12-26-16/h2-11,22H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.357 kcal/mol

Physical Properties
Molecular Weight: 360.373 g/mol	logS: -4.33621	SlogP: 3.8917	Reactive groups: 0

Topological Properties
Globularity: 0.0670231	Sterimol/B1: 3.71909	Sterimol/B2: 3.80719	Sterimol/B3: 4.1653
Sterimol/B4: 9.59294	Sterimol/L: 14.6422

Surface and Volume Properties
Accessible surface: 597.882	Positive charged surface: 419.69	Negative charged surface: 178.192	Volume: 329.875
Hydrophobic surface: 460.723	Hydrophilic surface: 137.159

Pharmacophoric Properties
Hydrogen bond donors: 1	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.