MMsINC Database Search


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MMsINC code: MMs00542802

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C1CC1CCCC

InChI:

InChI=1/C14H18N2O3/c1-2-3-4-10-9-13(10)14(17)15-11-5-7-12(8-6-11)16(18)19/h5-8,10,13H,2-4,9H2,1H3,(H,15,17)/t10-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1317 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -4.74694	SlogP: 3.3596	Reactive groups: 0

Topological Properties
Globularity: 0.0360113	Sterimol/B1: 2.88243	Sterimol/B2: 3.01235	Sterimol/B3: 3.07725
Sterimol/B4: 7.10347	Sterimol/L: 16.273

Surface and Volume Properties
Accessible surface: 519.544	Positive charged surface: 310.155	Negative charged surface: 209.389	Volume: 257.75
Hydrophobic surface: 365.003	Hydrophilic surface: 154.541

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.