MMsINC Database Search


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MMsINC code: MMs00095064

Type: Neutral
Formula: C₉H₁₀N₂O₄

SMILES:

O(C(=O)c1ccc([n+]([O-])c1)\C=N\O)CC

InChI:

InChI=1/C9H10N2O4/c1-2-15-9(12)7-3-4-8(5-10-13)11(14)6-7/h3-6,13H,2H2,1H3/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6009 kcal/mol

Physical Properties
Molecular Weight: 210.189 g/mol	logS: -1.14322	SlogP: 0.3048	Reactive groups: 0

Topological Properties
Globularity: 0.0102391	Sterimol/B1: 2.37502	Sterimol/B2: 2.37579	Sterimol/B3: 2.62836
Sterimol/B4: 5.55424	Sterimol/L: 14.8015

Surface and Volume Properties
Accessible surface: 421.796	Positive charged surface: 254.453	Negative charged surface: 167.343	Volume: 188.25
Hydrophobic surface: 237.67	Hydrophilic surface: 184.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.