MMsINC Database Search


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

MMsINC code: MMs00760767

Type: Ionized
Formula: C₁₂H₁₉N₄O₃+

SMILES:

OCCNc1cc(N2CC[NH2+]CC2)ccc1[N+](=O)[O-]

InChI:

InChI=1/C12H18N4O3/c17-8-5-14-11-9-10(1-2-12(11)16(18)19)15-6-3-13-4-7-15/h1-2,9,13-14,17H,3-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.601 kcal/mol

Physical Properties
Molecular Weight: 267.309 g/mol	logS: -1.58783	SlogP: -0.6176	Reactive groups: 0

Topological Properties
Globularity: 0.0694436	Sterimol/B1: 3.31041	Sterimol/B2: 3.34066	Sterimol/B3: 3.65723
Sterimol/B4: 7.16711	Sterimol/L: 12.774

Surface and Volume Properties
Accessible surface: 492.615	Positive charged surface: 360.974	Negative charged surface: 131.641	Volume: 252.25
Hydrophobic surface: 304.465	Hydrophilic surface: 188.15

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

Parent related molecule:

MMs00760766
CHEMBRIDGE-ZINC04046656