MMsINC Database Search


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MMsINC code: MMs00075373

Type: Neutral
Formula: C₁₄H₁₄N₂O₃

SMILES:

O=C1CCCc2c1n(c1c2cc([N+](=O)[O-])cc1)CC

InChI:

InChI=1/C14H14N2O3/c1-2-15-12-7-6-9(16(18)19)8-11(12)10-4-3-5-13(17)14(10)15/h6-8H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5138 kcal/mol

Physical Properties
Molecular Weight: 258.277 g/mol	logS: -3.41162	SlogP: 3.35477	Reactive groups: 0

Topological Properties
Globularity: 0.0642568	Sterimol/B1: 2.06991	Sterimol/B2: 2.51912	Sterimol/B3: 3.70392
Sterimol/B4: 8.08635	Sterimol/L: 13.2524

Surface and Volume Properties
Accessible surface: 458.114	Positive charged surface: 250.714	Negative charged surface: 201.43	Volume: 238.5
Hydrophobic surface: 318.499	Hydrophilic surface: 139.615

Pharmacophoric Properties
Hydrogen bond donors: 0	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.