MMsINC Database Search


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

MMsINC code: MMs01635644

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O(C)c1ccc(OC)cc1NC(=O)C1=NN(C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H17N3O4/c1-21-18(23)13-7-5-4-6-12(13)16(20-21)17(22)19-14-10-11(24-2)8-9-15(14)25-3/h4-10H,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.28 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -4.18265	SlogP: 2.1322	Reactive groups: 0

Topological Properties
Globularity: 0.0316163	Sterimol/B1: 2.13061	Sterimol/B2: 2.77185	Sterimol/B3: 4.17587
Sterimol/B4: 8.761	Sterimol/L: 15.3201

Surface and Volume Properties
Accessible surface: 585.593	Positive charged surface: 425.658	Negative charged surface: 159.935	Volume: 311.75
Hydrophobic surface: 488.135	Hydrophilic surface: 97.458

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.