MMsINC Database Search


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MMsINC code: MMs00623088

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O=C(N1CCCCC1C)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H18N2O3/c1-12-4-2-3-11-16(12)15(18)10-7-13-5-8-14(9-6-13)17(19)20/h5-10,12H,2-4,11H2,1H3/b10-7+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4192 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -3.80243	SlogP: 3.009	Reactive groups: 0

Topological Properties
Globularity: 0.0283463	Sterimol/B1: 1.9826	Sterimol/B2: 2.75283	Sterimol/B3: 3.29713
Sterimol/B4: 6.73724	Sterimol/L: 16.3051

Surface and Volume Properties
Accessible surface: 506.072	Positive charged surface: 289.578	Negative charged surface: 216.493	Volume: 264.75
Hydrophobic surface: 387.579	Hydrophilic surface: 118.493

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

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.