MMsINC Database Search


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MMsINC code: MMs02914464

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

O=C(NC1CCCC1)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H16N2O3/c17-14(15-12-3-1-2-4-12)10-7-11-5-8-13(9-6-11)16(18)19/h5-10,12H,1-4H2,(H,15,17)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8155 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -3.78298	SlogP: 2.6668	Reactive groups: 0

Topological Properties
Globularity: 0.0346181	Sterimol/B1: 2.55292	Sterimol/B2: 3.49302	Sterimol/B3: 3.5184
Sterimol/B4: 5.44236	Sterimol/L: 17.2928

Surface and Volume Properties
Accessible surface: 506.757	Positive charged surface: 274.094	Negative charged surface: 232.663	Volume: 248.75
Hydrophobic surface: 381.816	Hydrophilic surface: 124.941

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.