MMsINC Database Search


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

MMsINC code: MMs01742217

Type: Neutral
Formula: C₁₈H₁₆N₄O₃

SMILES:

OC=1c2c(N(CC)C(=O)C=1C(=O)N\N=C\c1cccnc1)cccc2

InChI:

InChI=1/C18H16N4O3/c1-2-22-14-8-4-3-7-13(14)16(23)15(18(22)25)17(24)21-20-11-12-6-5-9-19-10-12/h3-11,23H,2H2,1H3,(H,21,24)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.086 kcal/mol

Physical Properties
Molecular Weight: 336.351 g/mol	logS: -3.04165	SlogP: 1.8675	Reactive groups: 0

Topological Properties
Globularity: 0.0401232	Sterimol/B1: 2.31399	Sterimol/B2: 3.14809	Sterimol/B3: 4.05112
Sterimol/B4: 8.03929	Sterimol/L: 18.327

Surface and Volume Properties
Accessible surface: 591.695	Positive charged surface: 379.294	Negative charged surface: 212.401	Volume: 309.75
Hydrophobic surface: 421.738	Hydrophilic surface: 169.957

Pharmacophoric Properties
Hydrogen bond donors: 2	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.