MMsINC Database Search


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

MMsINC code: MMs02190945

Type: Neutral
Formula: C₂₀H₁₆N₄O₂

SMILES:

O=C(N\N=C\c1ccncc1)c1ccccc1NC(=O)c1ccccc1

InChI:

InChI=1/C20H16N4O2/c25-19(16-6-2-1-3-7-16)23-18-9-5-4-8-17(18)20(26)24-22-14-15-10-12-21-13-11-15/h1-14H,(H,23,25)(H,24,26)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.157 kcal/mol

Physical Properties
Molecular Weight: 344.374 g/mol	logS: -4.25	SlogP: 3.0978	Reactive groups: 0

Topological Properties
Globularity: 0.00950046	Sterimol/B1: 2.49052	Sterimol/B2: 2.59117	Sterimol/B3: 2.84166
Sterimol/B4: 10.7063	Sterimol/L: 18.0536

Surface and Volume Properties
Accessible surface: 612.525	Positive charged surface: 370.705	Negative charged surface: 241.82	Volume: 329.125
Hydrophobic surface: 506.948	Hydrophilic surface: 105.577

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.