MMsINC Database Search


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MMsINC code: MMs01023930

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O=C1C(=C(Nc2cccnc2)C1=O)c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.754 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.03144	SlogP: 2.67344	Reactive groups: 1

Topological Properties
Globularity: 0.0690587	Sterimol/B1: 2.56453	Sterimol/B2: 3.63661	Sterimol/B3: 3.71327
Sterimol/B4: 6.46338	Sterimol/L: 15.8153

Surface and Volume Properties
Accessible surface: 521.19	Positive charged surface: 307.437	Negative charged surface: 213.753	Volume: 270
Hydrophobic surface: 399.072	Hydrophilic surface: 122.118

Pharmacophoric Properties
Hydrogen bond donors: 1	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.