MMsINC Database Search


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MMsINC code: MMs00614299

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1C)C(C)C

InChI:

InChI=1/C11H14N2O3/c1-7(2)11(14)12-10-6-9(13(15)16)5-4-8(10)3/h4-7H,1-3H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9438 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -2.94857	SlogP: 2.49772	Reactive groups: 0

Topological Properties
Globularity: 0.0711899	Sterimol/B1: 2.01384	Sterimol/B2: 3.07455	Sterimol/B3: 3.5042
Sterimol/B4: 8.20519	Sterimol/L: 12.3322

Surface and Volume Properties
Accessible surface: 436.206	Positive charged surface: 234.655	Negative charged surface: 201.551	Volume: 210.25
Hydrophobic surface: 290.896	Hydrophilic surface: 145.31

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.