MMsINC Database Search


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

MMsINC code: MMs02996362

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

OC(CN1CC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C10H12N2O3/c13-10(7-11-5-6-11)8-1-3-9(4-2-8)12(14)15/h1-4,10,13H,5-7H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.696 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -1.99286	SlogP: 1.0393	Reactive groups: 1

Topological Properties
Globularity: 0.0805078	Sterimol/B1: 2.50189	Sterimol/B2: 3.05896	Sterimol/B3: 3.85544
Sterimol/B4: 4.80071	Sterimol/L: 13.53

Surface and Volume Properties
Accessible surface: 416.053	Positive charged surface: 202.217	Negative charged surface: 213.835	Volume: 193.75
Hydrophobic surface: 286.434	Hydrophilic surface: 129.619

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

Ions/Tautomers related molecules

MMs02996363
PUBCHEM-ZINC03121381