MMsINC Database Search


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MMsINC code: MMs01225941

Type: Tautomer
Formula: C₉H₁₂N₂O₃

SMILES:

OC(CNC)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C9H12N2O3/c1-10-6-9(12)7-2-4-8(5-3-7)11(13)14/h2-5,9-10,12H,6H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1562 kcal/mol

Physical Properties
Molecular Weight: 196.206 g/mol	logS: -1.71307	SlogP: 0.9431	Reactive groups: 0

Topological Properties
Globularity: 0.089513	Sterimol/B1: 2.19387	Sterimol/B2: 3.61457	Sterimol/B3: 3.63044
Sterimol/B4: 4.5931	Sterimol/L: 13.6671

Surface and Volume Properties
Accessible surface: 401.326	Positive charged surface: 236.748	Negative charged surface: 164.578	Volume: 181.875
Hydrophobic surface: 253.753	Hydrophilic surface: 147.573

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01225940
ENAMINE-ZINC00162397