MMsINC Database Search


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MMsINC code: MMs02237481

Type: Neutral
Formula: C₉H₁₀N₂O₄

SMILES:

Oc1ccc([N+](=O)[O-])cc1CNC(=O)C

InChI:

InChI=1/C9H10N2O4/c1-6(12)10-5-7-4-8(11(14)15)2-3-9(7)13/h2-4,13H,5H2,1H3,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9135 kcal/mol

Physical Properties
Molecular Weight: 210.189 g/mol	logS: -1.96665	SlogP: 1.2029	Reactive groups: 0

Topological Properties
Globularity: 0.0886091	Sterimol/B1: 2.31452	Sterimol/B2: 4.26253	Sterimol/B3: 4.28995
Sterimol/B4: 4.60688	Sterimol/L: 13.233

Surface and Volume Properties
Accessible surface: 404.686	Positive charged surface: 205.047	Negative charged surface: 199.638	Volume: 183
Hydrophobic surface: 228.761	Hydrophilic surface: 175.925

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.