MMsINC Database Search


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MMsINC code: MMs03189984

Type: Neutral
Formula: C₉H₁₀N₂O₃

SMILES:

O=C(Nc1cc(C)c([N+](=O)[O-])cc1)C

InChI:

InChI=1/C9H10N2O3/c1-6-5-8(10-7(2)12)3-4-9(6)11(13)14/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)=61.3154 kcal/mol

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

Topological Properties
Globularity: 0.0276649	Sterimol/B1: 2.39275	Sterimol/B2: 2.46007	Sterimol/B3: 2.51449
Sterimol/B4: 5.8196	Sterimol/L: 12.5923

Surface and Volume Properties
Accessible surface: 382.314	Positive charged surface: 194.348	Negative charged surface: 187.965	Volume: 174.125
Hydrophobic surface: 258.431	Hydrophilic surface: 123.883

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.