MMsINC Database Search


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MMsINC code: MMs02686512

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O=C(N1CCC(CC1)C)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H18N2O3/c1-12-8-10-16(11-9-12)15(18)7-4-13-2-5-14(6-3-13)17(19)20/h2-7,12H,8-11H2,1H3/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8335 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -3.99044	SlogP: 2.8665	Reactive groups: 0

Topological Properties
Globularity: 0.0349842	Sterimol/B1: 2.50593	Sterimol/B2: 2.92575	Sterimol/B3: 4.33793
Sterimol/B4: 5.92882	Sterimol/L: 17.0814

Surface and Volume Properties
Accessible surface: 514.223	Positive charged surface: 291.015	Negative charged surface: 223.208	Volume: 264.125
Hydrophobic surface: 376.307	Hydrophilic surface: 137.916

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.