MMsINC Database Search


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MMsINC code: MMs02240213

Type: Neutral
Formula: C₁₁H₁₀N₂O₄

SMILES:

O(C)c1cc([N+](=O)[O-])cc2c1NC(=O)C=C2C

InChI:

InChI=1/C11H10N2O4/c1-6-3-10(14)12-11-8(6)4-7(13(15)16)5-9(11)17-2/h3-5H,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1876 kcal/mol

Physical Properties
Molecular Weight: 234.211 g/mol	logS: -3.3862	SlogP: 1.9588	Reactive groups: 0

Topological Properties
Globularity: 0.01771	Sterimol/B1: 2.37354	Sterimol/B2: 2.37748	Sterimol/B3: 4.85926
Sterimol/B4: 6.35654	Sterimol/L: 11.5875

Surface and Volume Properties
Accessible surface: 411.525	Positive charged surface: 227.158	Negative charged surface: 184.367	Volume: 200.875
Hydrophobic surface: 255.066	Hydrophilic surface: 156.459

Pharmacophoric Properties
Hydrogen bond donors: 1	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.