MMsINC Database Search


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

MMsINC code: MMs03275105

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\CCCC

InChI:

InChI=1/C11H14N2O3/c1-2-3-6-12-8-9-7-10(13(15)16)4-5-11(9)14/h4-5,7-8,14H,2-3,6H2,1H3/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0525 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -2.95824	SlogP: 2.5194	Reactive groups: 0

Topological Properties
Globularity: 0.0428235	Sterimol/B1: 2.43799	Sterimol/B2: 4.27139	Sterimol/B3: 4.4128
Sterimol/B4: 4.46888	Sterimol/L: 15.8089

Surface and Volume Properties
Accessible surface: 454.846	Positive charged surface: 280.29	Negative charged surface: 174.556	Volume: 212.5
Hydrophobic surface: 297.379	Hydrophilic surface: 157.467

Pharmacophoric Properties
Hydrogen bond donors: 1	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.