MMsINC Database Search


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MMsINC code: MMs00809389

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])c(C)c1C)C

InChI:

InChI=1/C10H12N2O3/c1-6-7(2)10(12(14)15)5-4-9(6)11-8(3)13/h4-5H,1-3H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0432 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -2.7055	SlogP: 2.17004	Reactive groups: 0

Topological Properties
Globularity: 0.0372938	Sterimol/B1: 2.02384	Sterimol/B2: 2.50453	Sterimol/B3: 2.75802
Sterimol/B4: 6.69982	Sterimol/L: 12.3834

Surface and Volume Properties
Accessible surface: 398.122	Positive charged surface: 205.73	Negative charged surface: 192.393	Volume: 192.75
Hydrophobic surface: 282.569	Hydrophilic surface: 115.553

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.