MMsINC Database Search


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

MMsINC code: MMs02317850

Type: Ionized
Formula: C₁₃H₁₉N₄O₅+

SMILES:

O1C(CN(\N=C\c2oc([N+](=O)[O-])cc2)C1=O)C[NH+](CC)CC

InChI:

InChI=1/C13H18N4O5/c1-3-15(4-2)8-11-9-16(13(18)22-11)14-7-10-5-6-12(21-10)17(19)20/h5-7,11H,3-4,8-9H2,1-2H3/p+1/b14-7+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3144 kcal/mol

Physical Properties
Molecular Weight: 311.318 g/mol	logS: -3.2709	SlogP: 0.2672	Reactive groups: 0

Topological Properties
Globularity: 0.0462505	Sterimol/B1: 2.26918	Sterimol/B2: 3.5793	Sterimol/B3: 3.70502
Sterimol/B4: 6.81661	Sterimol/L: 16.9162

Surface and Volume Properties
Accessible surface: 567.72	Positive charged surface: 340.74	Negative charged surface: 226.98	Volume: 284.875
Hydrophobic surface: 315.116	Hydrophilic surface: 252.604

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

Parent related molecule:

MMs02317849
NCID-ZINC01684420