MMsINC Database Search


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MMsINC code: MMs00502729

Type: Neutral
Formula: C₁₁H₁₂N₂O₃

SMILES:

O=C(NCC)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C11H12N2O3/c1-2-12-11(14)8-5-9-3-6-10(7-4-9)13(15)16/h3-8H,2H2,1H3,(H,12,14)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3295 kcal/mol

Physical Properties
Molecular Weight: 220.228 g/mol	logS: -3.15427	SlogP: 1.7441	Reactive groups: 0

Topological Properties
Globularity: 0.00725834	Sterimol/B1: 2.37508	Sterimol/B2: 2.37546	Sterimol/B3: 3.0603
Sterimol/B4: 4.84977	Sterimol/L: 16.4203

Surface and Volume Properties
Accessible surface: 447.708	Positive charged surface: 230.158	Negative charged surface: 217.55	Volume: 208.75
Hydrophobic surface: 290.807	Hydrophilic surface: 156.901

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.