MMsINC Database Search


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

MMsINC code: MMs00548912

Type: Tautomer
Formula: C₁₈H₁₉N₅O₃

SMILES:

O=C(Nc1ccc(cc1)C)C(=O)NN\C(=C\C(=O)Nc1cccnc1)\C

InChI:

InChI=1/C18H19N5O3/c1-12-5-7-14(8-6-12)21-17(25)18(26)23-22-13(2)10-16(24)20-15-4-3-9-19-11-15/h3-11,22H,1-2H3,(H,20,24)(H,21,25)(H,23,26)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.464 kcal/mol

Physical Properties
Molecular Weight: 353.382 g/mol	logS: -3.24777	SlogP: 1.49182	Reactive groups: 0

Topological Properties
Globularity: 0.0166653	Sterimol/B1: 2.47674	Sterimol/B2: 2.98281	Sterimol/B3: 3.48079
Sterimol/B4: 7.86689	Sterimol/L: 20.8749

Surface and Volume Properties
Accessible surface: 645.507	Positive charged surface: 403.49	Negative charged surface: 242.017	Volume: 330.625
Hydrophobic surface: 481.972	Hydrophilic surface: 163.535

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

Parent related molecule:

MMs00548911
CHEMBLOCK-ZINC04357516