MMsINC Database Search


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MMsINC code: MMs00549150

Type: Neutral
Formula: C₉H₁₂N₂O₃

SMILES:

OCCCNc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C9H12N2O3/c12-7-1-6-10-8-2-4-9(5-3-8)11(13)14/h2-5,10,12H,1,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.399 kcal/mol

Physical Properties
Molecular Weight: 196.206 g/mol	logS: -1.9708	SlogP: 1.3891	Reactive groups: 0

Topological Properties
Globularity: 0.016318	Sterimol/B1: 2.37416	Sterimol/B2: 2.37699	Sterimol/B3: 2.53228
Sterimol/B4: 5.21752	Sterimol/L: 14.9635

Surface and Volume Properties
Accessible surface: 410.478	Positive charged surface: 239.632	Negative charged surface: 170.846	Volume: 182.5
Hydrophobic surface: 254.776	Hydrophilic surface: 155.702

Pharmacophoric Properties
Hydrogen bond donors: 2	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.