MMsINC Database Search


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MMsINC code: MMs03264661

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

OC(=O)C(N)Cc1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C16H14N2O2/c17-13(16(19)20)9-12-10-5-1-3-7-14(10)18-15-8-4-2-6-11(12)15/h1-8,13H,9,17H2,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5302 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -3.54233	SlogP: 2.34237	Reactive groups: 0

Topological Properties
Globularity: 0.073951	Sterimol/B1: 2.49853	Sterimol/B2: 2.50295	Sterimol/B3: 3.76621
Sterimol/B4: 9.73283	Sterimol/L: 12.346

Surface and Volume Properties
Accessible surface: 470.722	Positive charged surface: 260.506	Negative charged surface: 201.692	Volume: 251.625
Hydrophobic surface: 314.705	Hydrophilic surface: 156.017

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.