MMsINC Database Search


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MMsINC code: MMs02363183

Type: Neutral
Formula: C₉H₁₀N₂O₃

SMILES:

O=C(NCc1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C9H10N2O3/c1-7(12)10-6-8-3-2-4-9(5-8)11(13)14/h2-5H,6H2,1H3,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4674 kcal/mol

Physical Properties
Molecular Weight: 194.19 g/mol	logS: -2.3286	SlogP: 1.4973	Reactive groups: 0

Topological Properties
Globularity: 0.0937193	Sterimol/B1: 2.27493	Sterimol/B2: 4.16897	Sterimol/B3: 4.24797
Sterimol/B4: 4.65046	Sterimol/L: 12.8184

Surface and Volume Properties
Accessible surface: 396.733	Positive charged surface: 199.348	Negative charged surface: 197.384	Volume: 177.5
Hydrophobic surface: 254.692	Hydrophilic surface: 142.041

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.