MMsINC Database Search


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MMsINC code: MMs00068268

Type: Neutral
Formula: C₉H₁₀N₂O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8681 kcal/mol

Physical Properties
Molecular Weight: 194.19 g/mol	logS: -2.54503	SlogP: 1.86162	Reactive groups: 0

Topological Properties
Globularity: 0.0295865	Sterimol/B1: 2.21149	Sterimol/B2: 2.45765	Sterimol/B3: 2.50414
Sterimol/B4: 7.8633	Sterimol/L: 11.3917

Surface and Volume Properties
Accessible surface: 381.691	Positive charged surface: 188.192	Negative charged surface: 193.498	Volume: 175.5
Hydrophobic surface: 258.637	Hydrophilic surface: 123.054

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.