MMsINC Database Search


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MMsINC code: MMs00296585

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C(C)C

InChI:

InChI=1/C10H12N2O3/c1-7(2)10(13)11-8-3-5-9(6-4-8)12(14)15/h3-7H,1-2H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7215 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -2.7881	SlogP: 2.1893	Reactive groups: 0

Topological Properties
Globularity: 0.054238	Sterimol/B1: 2.23694	Sterimol/B2: 3.17085	Sterimol/B3: 4.20551
Sterimol/B4: 4.31373	Sterimol/L: 13.8513

Surface and Volume Properties
Accessible surface: 409.322	Positive charged surface: 214.796	Negative charged surface: 194.526	Volume: 192.625
Hydrophobic surface: 256.836	Hydrophilic surface: 152.486

Pharmacophoric Properties
Hydrogen bond donors: 1	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.