MMsINC Database Search


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MMsINC code: MMs00771294

Type: Neutral
Formula: C₁₀H₁₀N₂O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C1CC1

InChI:

InChI=1/C10H10N2O3/c13-10(7-1-2-7)11-8-3-5-9(6-4-8)12(14)15/h3-7H,1-2H2,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6158 kcal/mol

Physical Properties
Molecular Weight: 206.201 g/mol	logS: -2.68606	SlogP: 1.9433	Reactive groups: 0

Topological Properties
Globularity: 0.0395945	Sterimol/B1: 2.50604	Sterimol/B2: 2.66101	Sterimol/B3: 3.42617
Sterimol/B4: 5.12097	Sterimol/L: 13.8755

Surface and Volume Properties
Accessible surface: 409.602	Positive charged surface: 204.708	Negative charged surface: 204.894	Volume: 186.25
Hydrophobic surface: 242.349	Hydrophilic surface: 167.253

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.