MMsINC Database Search


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

MMsINC code: MMs03127635

Type: Neutral
Formula: C₈H₁₁N₃O₃

SMILES:

OCCNc1ccc([N+](=O)[O-])cc1N

InChI:

InChI=1/C8H11N3O3/c9-7-5-6(11(13)14)1-2-8(7)10-3-4-12/h1-2,5,10,12H,3-4,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7111 kcal/mol

Physical Properties
Molecular Weight: 197.194 g/mol	logS: -1.48991	SlogP: 0.5812	Reactive groups: 0

Topological Properties
Globularity: 0.0247831	Sterimol/B1: 2.48852	Sterimol/B2: 2.57889	Sterimol/B3: 2.74134
Sterimol/B4: 5.94749	Sterimol/L: 13.0318

Surface and Volume Properties
Accessible surface: 391.539	Positive charged surface: 235.18	Negative charged surface: 156.36	Volume: 175.5
Hydrophobic surface: 192.575	Hydrophilic surface: 198.964

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.