MMsINC Database Search


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MMsINC code: MMs02344758

Type: Neutral
Formula: C₈H₁₀N₂O₄

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1CON

InChI:

InChI=1/C8H10N2O4/c1-13-8-3-2-7(10(11)12)4-6(8)5-14-9/h2-4H,5,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1055 kcal/mol

Physical Properties
Molecular Weight: 198.178 g/mol	logS: -2.42761	SlogP: 1.2601	Reactive groups: 0

Topological Properties
Globularity: 0.0280537	Sterimol/B1: 2.39473	Sterimol/B2: 2.46376	Sterimol/B3: 2.57365
Sterimol/B4: 8.62795	Sterimol/L: 10.6092

Surface and Volume Properties
Accessible surface: 394.342	Positive charged surface: 238.235	Negative charged surface: 156.107	Volume: 173.25
Hydrophobic surface: 224.31	Hydrophilic surface: 170.032

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.