MMsINC Database Search


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MMsINC code: MMs02865932

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

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

InChI:

InChI=1/C14H16N2O3/c1-11(2)15-14(17)6-4-3-5-12-7-9-13(10-8-12)16(18)19/h3-11H,1-2H3,(H,15,17)/b5-3+,6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.844 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -4.6142	SlogP: 2.6888	Reactive groups: 0

Topological Properties
Globularity: 0.0174839	Sterimol/B1: 2.18432	Sterimol/B2: 3.42434	Sterimol/B3: 4.34335
Sterimol/B4: 4.50406	Sterimol/L: 18.6913

Surface and Volume Properties
Accessible surface: 525.444	Positive charged surface: 264.222	Negative charged surface: 261.222	Volume: 254.25
Hydrophobic surface: 354.03	Hydrophilic surface: 171.414

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.