MMsINC Database Search


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MMsINC code: MMs00540721

Type: Neutral
Formula: C₉H₁₀N₂O₃

SMILES:

O=Cc1cc([N+](=O)[O-])c(N(C)C)cc1

InChI:

InChI=1/C9H10N2O3/c1-10(2)8-4-3-7(6-12)5-9(8)11(13)14/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.94 kcal/mol

Physical Properties
Molecular Weight: 194.19 g/mol	logS: -2.10863	SlogP: 1.4733	Reactive groups: 1

Topological Properties
Globularity: 0.134127	Sterimol/B1: 2.38442	Sterimol/B2: 3.47892	Sterimol/B3: 4.76315
Sterimol/B4: 5.7157	Sterimol/L: 10.9626

Surface and Volume Properties
Accessible surface: 376.176	Positive charged surface: 236.785	Negative charged surface: 139.39	Volume: 176.75
Hydrophobic surface: 243.363	Hydrophilic surface: 132.813

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.