MMsINC Database Search


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MMsINC code: MMs02434284

Type: Neutral
Formula: C₈H₁₀N₂O₃

SMILES:

Oc1cc(N(C)C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C8H10N2O3/c1-9(2)8-5-6(11)3-4-7(8)10(12)13/h3-5,11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.103 kcal/mol

Physical Properties
Molecular Weight: 182.179 g/mol	logS: -1.74057	SlogP: 1.3664	Reactive groups: 0

Topological Properties
Globularity: 0.191205	Sterimol/B1: 2.39351	Sterimol/B2: 3.57912	Sterimol/B3: 4.7377
Sterimol/B4: 5.9938	Sterimol/L: 9.88974

Surface and Volume Properties
Accessible surface: 359.779	Positive charged surface: 229.834	Negative charged surface: 129.945	Volume: 164.5
Hydrophobic surface: 237.577	Hydrophilic surface: 122.202

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.