MMsINC Database Search


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MMsINC code: MMs00483109

Type: Neutral
Formula: C₁₀H₁₂N₂O₄

SMILES:

OC(=O)C(NC)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C10H12N2O4/c1-11-9(10(13)14)6-7-2-4-8(5-3-7)12(15)16/h2-5,9,11H,6H2,1H3,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1253 kcal/mol

Physical Properties
Molecular Weight: 224.216 g/mol	logS: -1.97292	SlogP: 0.80987	Reactive groups: 0

Topological Properties
Globularity: 0.127491	Sterimol/B1: 2.28778	Sterimol/B2: 2.54633	Sterimol/B3: 4.38108
Sterimol/B4: 5.77778	Sterimol/L: 12.9869

Surface and Volume Properties
Accessible surface: 423.32	Positive charged surface: 230.11	Negative charged surface: 193.21	Volume: 200.25
Hydrophobic surface: 244.363	Hydrophilic surface: 178.957

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.