MMsINC Database Search


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

MMsINC code: MMs02963759

Type: Neutral
Formula: C₁₈H₁₇N₅O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NCC(=O)NCc1ncccc1

InChI:

InChI=1/C18H17N5O3/c24-16(20-9-13-5-3-4-8-19-13)10-21-17(25)11-23-12-22-15-7-2-1-6-14(15)18(23)26/h1-8,12H,9-11H2,(H,20,24)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9432 kcal/mol

Physical Properties
Molecular Weight: 351.366 g/mol	logS: -2.98956	SlogP: 0.8962	Reactive groups: 0

Topological Properties
Globularity: 0.0410151	Sterimol/B1: 2.46853	Sterimol/B2: 3.38204	Sterimol/B3: 4.18355
Sterimol/B4: 5.92703	Sterimol/L: 20.7289

Surface and Volume Properties
Accessible surface: 634.191	Positive charged surface: 409.747	Negative charged surface: 224.444	Volume: 322.625
Hydrophobic surface: 447.362	Hydrophilic surface: 186.829

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.