MMsINC Database Search


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MMsINC code: MMs01748912

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

Oc1ccc(cc1C)C1=NC(=O)NC(=C1)c1ccccc1

InChI:

InChI=1/C17H14N2O2/c1-11-9-13(7-8-16(11)20)15-10-14(18-17(21)19-15)12-5-3-2-4-6-12/h2-10,20H,1H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3129 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.29972	SlogP: 3.25402	Reactive groups: 0

Topological Properties
Globularity: 0.00415405	Sterimol/B1: 2.12657	Sterimol/B2: 2.51198	Sterimol/B3: 4.90071
Sterimol/B4: 5.42645	Sterimol/L: 15.7921

Surface and Volume Properties
Accessible surface: 512.115	Positive charged surface: 274.525	Negative charged surface: 237.59	Volume: 266.625
Hydrophobic surface: 379.349	Hydrophilic surface: 132.766

Pharmacophoric Properties
Hydrogen bond donors: 2	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.