MMsINC Database Search


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

MMsINC code: MMs02817684

Type: Neutral
Formula: C₁₈H₁₆N₄O₃

SMILES:

OC=1N(CC(=O)N2C=1C(=O)N(c1ncccc12)C)Cc1ccccc1

InChI:

InChI=1/C18H16N4O3/c1-20-16-13(8-5-9-19-16)22-14(23)11-21(18(25)15(22)17(20)24)10-12-6-3-2-4-7-12/h2-9,25H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.493 kcal/mol

Physical Properties
Molecular Weight: 336.351 g/mol	logS: -2.89508	SlogP: 1.9003	Reactive groups: 0

Topological Properties
Globularity: 0.0379915	Sterimol/B1: 2.28187	Sterimol/B2: 2.85822	Sterimol/B3: 3.87007
Sterimol/B4: 7.5335	Sterimol/L: 16.3408

Surface and Volume Properties
Accessible surface: 537.42	Positive charged surface: 377.195	Negative charged surface: 160.226	Volume: 305.375
Hydrophobic surface: 424.309	Hydrophilic surface: 113.111

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02817685
PUBCHEM-ZINC01649403