MMsINC Database Search


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

MMsINC code: MMs00622520

Type: Neutral
Formula: C₁₁H₁₁N₃O₃

SMILES:

O(CC)c1ccc(cc1[N+](=O)[O-])-c1nc[nH]c1

InChI:

InChI=1/C11H11N3O3/c1-2-17-11-4-3-8(5-10(11)14(15)16)9-6-12-7-13-9/h3-7H,2H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5531 kcal/mol

Physical Properties
Molecular Weight: 233.227 g/mol	logS: -3.5521	SlogP: 2.3836	Reactive groups: 0

Topological Properties
Globularity: 0.0098459	Sterimol/B1: 2.38266	Sterimol/B2: 2.38812	Sterimol/B3: 3.19001
Sterimol/B4: 6.08132	Sterimol/L: 14.3784

Surface and Volume Properties
Accessible surface: 438.425	Positive charged surface: 266.405	Negative charged surface: 172.02	Volume: 207.875
Hydrophobic surface: 276.44	Hydrophilic surface: 161.985

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.