MMsINC Database Search


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MMsINC code: MMs03540374

Type: Neutral
Formula: C₁₀H₁₀N₂O₃

SMILES:

OCCc1c2c([nH]c1)cc([N+](=O)[O-])cc2

InChI:

InChI=1/C10H10N2O3/c13-4-3-7-6-11-10-5-8(12(14)15)1-2-9(7)10/h1-2,5-6,11,13H,3-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3521 kcal/mol

Physical Properties
Molecular Weight: 206.201 g/mol	logS: -2.2975	SlogP: 1.61087	Reactive groups: 0

Topological Properties
Globularity: 0.0500793	Sterimol/B1: 2.49141	Sterimol/B2: 2.66385	Sterimol/B3: 2.98605
Sterimol/B4: 5.93743	Sterimol/L: 12.9188

Surface and Volume Properties
Accessible surface: 399.553	Positive charged surface: 215.474	Negative charged surface: 178.796	Volume: 182.625
Hydrophobic surface: 214.657	Hydrophilic surface: 184.896

Pharmacophoric Properties
Hydrogen bond donors: 2	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.