MMsINC Database Search


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

MMsINC code: MMs01928158

Type: Neutral
Formula: C₂₁H₂₀N₆O₃

SMILES:

O(C)c1cc2[nH]c3c(ncnc3N3CCN(CC3)c3ccc([N+](=O)[O-])cc3)c2cc1

InChI:

InChI=1/C21H20N6O3/c1-30-16-6-7-17-18(12-16)24-20-19(17)22-13-23-21(20)26-10-8-25(9-11-26)14-2-4-15(5-3-14)27(28)29/h2-7,12-13,24H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=205.292 kcal/mol

Physical Properties
Molecular Weight: 404.43 g/mol	logS: -5.34299	SlogP: 3.3545	Reactive groups: 0

Topological Properties
Globularity: 0.0242214	Sterimol/B1: 2.45644	Sterimol/B2: 2.87612	Sterimol/B3: 3.63779
Sterimol/B4: 8.83863	Sterimol/L: 20.4999

Surface and Volume Properties
Accessible surface: 651.481	Positive charged surface: 412.674	Negative charged surface: 233.271	Volume: 363.375
Hydrophobic surface: 459.482	Hydrophilic surface: 191.999

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.