MMsINC Database Search


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

MMsINC code: MMs02625711

Type: Neutral
Formula: C₂₀H₁₄N₄O₂

SMILES:

Oc1cc2[nH]cc(c2cc1)C(=O)c1[nH]c(cn1)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H14N4O2/c25-11-5-6-13-15(9-22-17(13)7-11)19(26)20-23-10-18(24-20)14-8-21-16-4-2-1-3-12(14)16/h1-10,21-22,25H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5143 kcal/mol

Physical Properties
Molecular Weight: 342.358 g/mol	logS: -4.50676	SlogP: 3.9759	Reactive groups: 0

Topological Properties
Globularity: 0.01534	Sterimol/B1: 2.097	Sterimol/B2: 2.49567	Sterimol/B3: 3.66869
Sterimol/B4: 6.16123	Sterimol/L: 19.5321

Surface and Volume Properties
Accessible surface: 582.987	Positive charged surface: 325.241	Negative charged surface: 246.787	Volume: 314.125
Hydrophobic surface: 383.631	Hydrophilic surface: 199.356

Pharmacophoric Properties
Hydrogen bond donors: 5	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.