MMsINC Database Search


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MMsINC code: MMs00067847

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

O=C1NC(C(C(OC)=O)=C(N1C)C)c1ccccc1

InChI:

InChI=1/C14H16N2O3/c1-9-11(13(17)19-3)12(15-14(18)16(9)2)10-7-5-4-6-8-10/h4-8,12H,1-3H3,(H,15,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5678 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -2.41157	SlogP: 1.9252	Reactive groups: 0

Topological Properties
Globularity: 0.159365	Sterimol/B1: 2.83638	Sterimol/B2: 3.91874	Sterimol/B3: 4.43189
Sterimol/B4: 6.03043	Sterimol/L: 12.1259

Surface and Volume Properties
Accessible surface: 464.389	Positive charged surface: 328.5	Negative charged surface: 135.889	Volume: 247.75
Hydrophobic surface: 381.439	Hydrophilic surface: 82.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.