MMsINC Database Search


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MMsINC code: MMs00904849

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O(C(=O)c1cc2nc(cnc2cc1)-c1ccccc1)CC

InChI:

InChI=1/C17H14N2O2/c1-2-21-17(20)13-8-9-14-15(10-13)19-16(11-18-14)12-6-4-3-5-7-12/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5375 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -3.7882	SlogP: 3.4735	Reactive groups: 0

Topological Properties
Globularity: 0.00447722	Sterimol/B1: 2.38891	Sterimol/B2: 2.40526	Sterimol/B3: 4.33355
Sterimol/B4: 5.08145	Sterimol/L: 18.2539

Surface and Volume Properties
Accessible surface: 526.456	Positive charged surface: 320.177	Negative charged surface: 201.29	Volume: 270.5
Hydrophobic surface: 424.451	Hydrophilic surface: 102.005

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.