MMsINC Database Search


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MMsINC code: MMs00372931

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O1C(=NC(\C=N\Cc2ccccc2)C1=O)c1ccccc1

InChI:

InChI=1/C17H14N2O2/c20-17-15(12-18-11-13-7-3-1-4-8-13)19-16(21-17)14-9-5-2-6-10-14/h1-10,12,15H,11H2/b18-12+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2334 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.61296	SlogP: 2.896	Reactive groups: 0

Topological Properties
Globularity: 0.170585	Sterimol/B1: 2.53582	Sterimol/B2: 3.12509	Sterimol/B3: 4.75545
Sterimol/B4: 7.97738	Sterimol/L: 12.853

Surface and Volume Properties
Accessible surface: 542.02	Positive charged surface: 311.09	Negative charged surface: 230.93	Volume: 273.25
Hydrophobic surface: 438.203	Hydrophilic surface: 103.817

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