MMsINC Database Search


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

MMsINC code: MMs02965876

Type: Neutral
Formula: C₁₈H₁₆N₄O₄

SMILES:

O\1c2c(C=C(C(=O)N)/C/1=N\c1ccc(cc1)C(=O)N)c(cnc2C)CO

InChI:

InChI=1/C18H16N4O4/c1-9-15-13(11(8-23)7-21-9)6-14(17(20)25)18(26-15)22-12-4-2-10(3-5-12)16(19)24/h2-7,23H,8H2,1H3,(H2,19,24)(H2,20,25)/b22-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8677 kcal/mol

Physical Properties
Molecular Weight: 352.35 g/mol	logS: -4.05617	SlogP: 1.23892	Reactive groups: 0

Topological Properties
Globularity: 0.0641035	Sterimol/B1: 2.3714	Sterimol/B2: 2.77492	Sterimol/B3: 4.2833
Sterimol/B4: 9.23259	Sterimol/L: 16.3554

Surface and Volume Properties
Accessible surface: 570.39	Positive charged surface: 374.911	Negative charged surface: 195.479	Volume: 312.875
Hydrophobic surface: 295.726	Hydrophilic surface: 274.664

Pharmacophoric Properties
Hydrogen bond donors: 3	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.