MMsINC Database Search


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

MMsINC code: MMs02317852

Type: Ionized
Formula: C₁₁H₁₅N₄O₅+

SMILES:

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

InChI:

InChI=1/C11H14N4O5/c1-13(2)6-9-7-14(11(16)20-9)12-5-8-3-4-10(19-8)15(17)18/h3-5,9H,6-7H2,1-2H3/p+1/b12-5+/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7206 kcal/mol

Physical Properties
Molecular Weight: 283.264 g/mol	logS: -2.61648	SlogP: -0.513	Reactive groups: 0

Topological Properties
Globularity: 0.0570651	Sterimol/B1: 2.44768	Sterimol/B2: 3.05711	Sterimol/B3: 5.18153
Sterimol/B4: 5.39423	Sterimol/L: 16.5678

Surface and Volume Properties
Accessible surface: 517.672	Positive charged surface: 331.001	Negative charged surface: 186.671	Volume: 248.25
Hydrophobic surface: 266.186	Hydrophilic surface: 251.486

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:

MMs02317851
NCID-ZINC01684422