MMsINC Database Search


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

MMsINC code: MMs01984574

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

O(CC(=O)N\N=C(/C)\c1ccc(N)cc1)c1c2ncccc2ccc1

InChI:

InChI=1/C19H18N4O2/c1-13(14-7-9-16(20)10-8-14)22-23-18(24)12-25-17-6-2-4-15-5-3-11-21-19(15)17/h2-11H,12,20H2,1H3,(H,23,24)/b22-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.572 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -4.23055	SlogP: 2.7362	Reactive groups: 0

Topological Properties
Globularity: 0.0163557	Sterimol/B1: 2.35864	Sterimol/B2: 2.71811	Sterimol/B3: 3.0473
Sterimol/B4: 8.41389	Sterimol/L: 17.7365

Surface and Volume Properties
Accessible surface: 613.54	Positive charged surface: 381.269	Negative charged surface: 227.154	Volume: 319.625
Hydrophobic surface: 465.636	Hydrophilic surface: 147.904

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.