MMsINC Database Search


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MMsINC code: MMs02205439

Type: Neutral
Formula: C₉H₁₀N₂O₃

SMILES:

O=C(N(C)c1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C9H10N2O3/c1-7(12)10(2)8-3-5-9(6-4-8)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)=67.41 kcal/mol

Physical Properties
Molecular Weight: 194.19 g/mol	logS: -2.27857	SlogP: 1.5775	Reactive groups: 0

Topological Properties
Globularity: 0.0892454	Sterimol/B1: 2.42641	Sterimol/B2: 2.95089	Sterimol/B3: 4.05637
Sterimol/B4: 4.05999	Sterimol/L: 12.2885

Surface and Volume Properties
Accessible surface: 383.481	Positive charged surface: 200.133	Negative charged surface: 183.348	Volume: 176.625
Hydrophobic surface: 266.48	Hydrophilic surface: 117.001

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.