MMsINC Database Search


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

MMsINC code: MMs01919499

Type: Neutral
Formula: C₁₉H₂₀N₆O₃

SMILES:

O(CC)c1ccc(Nc2nc(Nc3ccc(cc3)C)c([N+](=O)[O-])c(n2)N)cc1

InChI:

InChI=1/C19H20N6O3/c1-3-28-15-10-8-14(9-11-15)22-19-23-17(20)16(25(26)27)18(24-19)21-13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3,(H4,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4318 kcal/mol

Physical Properties
Molecular Weight: 380.408 g/mol	logS: -6.11526	SlogP: 4.16132	Reactive groups: 0

Topological Properties
Globularity: 0.0213022	Sterimol/B1: 2.97995	Sterimol/B2: 3.33343	Sterimol/B3: 4.72041
Sterimol/B4: 7.63428	Sterimol/L: 18.8512

Surface and Volume Properties
Accessible surface: 666.713	Positive charged surface: 398.059	Negative charged surface: 268.655	Volume: 352.375
Hydrophobic surface: 447.382	Hydrophilic surface: 219.331

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.