MMsINC Database Search


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

MMsINC code: MMs00515124

Type: Neutral
Formula: C₁₉H₁₉N₅O₅

SMILES:

O=C1N(c2cc(cc(c2)C(OC)=O)C(OC)=O)C(=NC1)Nc1nc(cc(n1)C)C

InChI:

InChI=1/C19H19N5O5/c1-10-5-11(2)22-18(21-10)23-19-20-9-15(25)24(19)14-7-12(16(26)28-3)6-13(8-14)17(27)29-4/h5-8H,9H2,1-4H3,(H,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8725 kcal/mol

Physical Properties
Molecular Weight: 397.391 g/mol	logS: -4.67182	SlogP: 1.48134	Reactive groups: 0

Topological Properties
Globularity: 0.245754	Sterimol/B1: 4.99587	Sterimol/B2: 5.68689	Sterimol/B3: 6.07329
Sterimol/B4: 6.61722	Sterimol/L: 16.33

Surface and Volume Properties
Accessible surface: 695.414	Positive charged surface: 497.005	Negative charged surface: 198.409	Volume: 357.375
Hydrophobic surface: 523.446	Hydrophilic surface: 171.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.