MMsINC Database Search


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MMsINC code: MMs00622022

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O=C1NC(C(C(OC)=O)=C(N1)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H16N2O3/c1-10-14(16(20)22-2)15(19-17(21)18-10)13-8-7-11-5-3-4-6-12(11)9-13/h3-9,15H,1-2H3,(H2,18,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3144 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -4.39544	SlogP: 2.7362	Reactive groups: 0

Topological Properties
Globularity: 0.133992	Sterimol/B1: 2.26572	Sterimol/B2: 4.76997	Sterimol/B3: 4.86162
Sterimol/B4: 5.78539	Sterimol/L: 13.5545

Surface and Volume Properties
Accessible surface: 505.405	Positive charged surface: 315.352	Negative charged surface: 181.342	Volume: 277.5
Hydrophobic surface: 389.137	Hydrophilic surface: 116.268

Pharmacophoric Properties
Hydrogen bond donors: 2	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.