MMsINC Database Search


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MMsINC code: MMs00644855

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)CC1CCCCC1

InChI:

InChI=1/C14H18N2O3/c17-14(9-11-5-2-1-3-6-11)15-12-7-4-8-13(10-12)16(18)19/h4,7-8,10-11H,1-3,5-6,9H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.575 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -5.06039	SlogP: 3.5037	Reactive groups: 0

Topological Properties
Globularity: 0.0686117	Sterimol/B1: 2.67941	Sterimol/B2: 3.06936	Sterimol/B3: 4.04049
Sterimol/B4: 5.82981	Sterimol/L: 14.6184

Surface and Volume Properties
Accessible surface: 497.961	Positive charged surface: 305.747	Negative charged surface: 192.214	Volume: 248.125
Hydrophobic surface: 381.062	Hydrophilic surface: 116.899

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.