MMsINC Database Search


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

MMsINC code: MMs00484969

Type: Ionized
Formula: C₁₂H₂₀N₆O₃+2

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C([NH3+])CCCNC(=[NH2+])N

InChI:

InChI=1/C12H18N6O3/c13-10(2-1-7-16-12(14)15)11(19)17-8-3-5-9(6-4-8)18(20)21/h3-6,10H,1-2,7,13H2,(H,17,19)(H4,14,15,16)/p+2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.83045 kcal/mol

Physical Properties
Molecular Weight: 296.331 g/mol	logS: -2.74386	SlogP: -2.4126	Reactive groups: 0

Topological Properties
Globularity: 0.0392406	Sterimol/B1: 2.42895	Sterimol/B2: 3.84612	Sterimol/B3: 4.49155
Sterimol/B4: 4.93921	Sterimol/L: 18.8154

Surface and Volume Properties
Accessible surface: 567.079	Positive charged surface: 377.583	Negative charged surface: 189.496	Volume: 276.875
Hydrophobic surface: 239.799	Hydrophilic surface: 327.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 4
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:

MMs00484968
BACHEM-ZINC04899512