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MMsINC code: MMs03207712

Type: Neutral
Formula: C₁₀H₁₀N₂O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)\C=C\C

InChI:

InChI=1/C10H10N2O3/c1-2-3-10(13)11-8-4-6-9(7-5-8)12(14)15/h2-7H,1H3,(H,11,13)/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.286 kcal/mol

Physical Properties
Molecular Weight: 206.201 g/mol	logS: -3.20383	SlogP: 2.1094	Reactive groups: 0

Topological Properties
Globularity: 0.0154755	Sterimol/B1: 2.17631	Sterimol/B2: 2.69837	Sterimol/B3: 3.5272
Sterimol/B4: 4.11307	Sterimol/L: 14.94

Surface and Volume Properties
Accessible surface: 413.626	Positive charged surface: 199.79	Negative charged surface: 213.835	Volume: 188.75
Hydrophobic surface: 270.002	Hydrophilic surface: 143.624

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.