MMsINC Database Search


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

MMsINC code: MMs00547093

Type: Neutral
Formula: C₁₇H₁₈N₆O₃

SMILES:

O(C)c1cc(ccc1)C1=NN(c2n(c3c(n2)N(C)C(=O)N(C)C3=O)C1)C

InChI:

InChI=1/C17H18N6O3/c1-20-14-13(15(24)21(2)17(20)25)23-9-12(19-22(3)16(23)18-14)10-6-5-7-11(8-10)26-4/h5-8H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.318 kcal/mol

Physical Properties
Molecular Weight: 354.37 g/mol	logS: -3.4857	SlogP: 1.654	Reactive groups: 0

Topological Properties
Globularity: 0.0146345	Sterimol/B1: 2.34157	Sterimol/B2: 3.36905	Sterimol/B3: 3.9292
Sterimol/B4: 6.97338	Sterimol/L: 17.6914

Surface and Volume Properties
Accessible surface: 594.517	Positive charged surface: 462.361	Negative charged surface: 132.156	Volume: 321.375
Hydrophobic surface: 469.942	Hydrophilic surface: 124.575

Pharmacophoric Properties
Hydrogen bond donors: 0	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.