MMsINC Database Search


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MMsINC code: MMs02217219

Type: Neutral
Formula: C₉H₁₀N₂O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)CC

InChI:

InChI=1/C9H10N2O3/c1-2-9(12)10-7-4-3-5-8(6-7)11(13)14/h3-6H,2H2,1H3,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7404 kcal/mol

Physical Properties
Molecular Weight: 194.19 g/mol	logS: -2.58633	SlogP: 1.9433	Reactive groups: 0

Topological Properties
Globularity: 0.03011	Sterimol/B1: 2.53534	Sterimol/B2: 3.1353	Sterimol/B3: 4.19239
Sterimol/B4: 4.4368	Sterimol/L: 13.6762

Surface and Volume Properties
Accessible surface: 391.343	Positive charged surface: 205.995	Negative charged surface: 185.348	Volume: 176.25
Hydrophobic surface: 245.451	Hydrophilic surface: 145.892

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.