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MMsINC code: MMs02207237

Type: Neutral
Formula: C₁₁H₁₀N₂O₃

SMILES:

O=C(CC)c1c2cc([N+](=O)[O-])ccc2[nH]c1

InChI:

InChI=1/C11H10N2O3/c1-2-11(14)9-6-12-10-4-3-7(13(15)16)5-8(9)10/h3-6,12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9291 kcal/mol

Physical Properties
Molecular Weight: 218.212 g/mol	logS: -2.97905	SlogP: 2.6688	Reactive groups: 0

Topological Properties
Globularity: 0.0137234	Sterimol/B1: 2.3775	Sterimol/B2: 2.37793	Sterimol/B3: 3.96164
Sterimol/B4: 5.7986	Sterimol/L: 13.3275

Surface and Volume Properties
Accessible surface: 410.554	Positive charged surface: 198.212	Negative charged surface: 205.803	Volume: 197.375
Hydrophobic surface: 234.194	Hydrophilic surface: 176.36

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.