MMsINC Database Search


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

MMsINC code: MMs02111833

Type: Neutral
Formula: C₁₇H₁₆N₄O₃

SMILES:

O(C)c1cc(NC(=O)c2ccc(nc2)-n2nccc2)ccc1OC

InChI:

InChI=1/C17H16N4O3/c1-23-14-6-5-13(10-15(14)24-2)20-17(22)12-4-7-16(18-11-12)21-9-3-8-19-21/h3-11H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.238 kcal/mol

Physical Properties
Molecular Weight: 324.34 g/mol	logS: -2.66266	SlogP: 2.5368	Reactive groups: 0

Topological Properties
Globularity: 0.0148575	Sterimol/B1: 2.14493	Sterimol/B2: 2.45772	Sterimol/B3: 3.28364
Sterimol/B4: 7.35035	Sterimol/L: 19.4751

Surface and Volume Properties
Accessible surface: 586.041	Positive charged surface: 414.509	Negative charged surface: 171.531	Volume: 301.875
Hydrophobic surface: 477.596	Hydrophilic surface: 108.445

Pharmacophoric Properties
Hydrogen bond donors: 1	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.