MMsINC Database Search


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MMsINC code: MMs03093320

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1CC)C

InChI:

InChI=1/C10H12N2O3/c1-3-8-6-9(12(14)15)4-5-10(8)11-7(2)13/h4-6H,3H2,1-2H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6072 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -3.06025	SlogP: 2.11557	Reactive groups: 0

Topological Properties
Globularity: 0.0642452	Sterimol/B1: 2.14864	Sterimol/B2: 2.46284	Sterimol/B3: 3.43922
Sterimol/B4: 7.09296	Sterimol/L: 12.4686

Surface and Volume Properties
Accessible surface: 400.528	Positive charged surface: 206.288	Negative charged surface: 194.24	Volume: 191.875
Hydrophobic surface: 260.829	Hydrophilic surface: 139.699

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.