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MMsINC code: MMs01225939

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8104 kcal/mol

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

Topological Properties
Globularity: 0.0864388	Sterimol/B1: 2.18888	Sterimol/B2: 3.27447	Sterimol/B3: 3.88152
Sterimol/B4: 4.34699	Sterimol/L: 13.6834

Surface and Volume Properties
Accessible surface: 398.896	Positive charged surface: 235.562	Negative charged surface: 163.334	Volume: 182
Hydrophobic surface: 258.713	Hydrophilic surface: 140.183

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

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Parent related molecule:

MMs01225938
ENAMINE-ZINC00162395