MMsINC Database Search


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MMsINC code: MMs00693078

Type: Neutral
Formula: C₁₀H₁₂N₂O₄

SMILES:

OC(CNC(=O)c1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C10H12N2O4/c1-7(13)6-11-10(14)8-3-2-4-9(5-8)12(15)16/h2-5,7,13H,6H2,1H3,(H,11,14)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3863 kcal/mol

Physical Properties
Molecular Weight: 224.216 g/mol	logS: -2.44591	SlogP: 0.7054	Reactive groups: 0

Topological Properties
Globularity: 0.02681	Sterimol/B1: 2.38654	Sterimol/B2: 3.42058	Sterimol/B3: 3.93226
Sterimol/B4: 4.64063	Sterimol/L: 15.0047

Surface and Volume Properties
Accessible surface: 434.428	Positive charged surface: 225.564	Negative charged surface: 208.864	Volume: 200.75
Hydrophobic surface: 243.16	Hydrophilic surface: 191.268

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.