MMsINC Database Search


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MMsINC code: MMs01732516

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O(Cc1ccccc1)c1c2nc(ccc2ccc1)\C=N\O

InChI:

InChI=1/C17H14N2O2/c20-18-11-15-10-9-14-7-4-8-16(17(14)19-15)21-12-13-5-2-1-3-6-13/h1-11,20H,12H2/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.499 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -3.76595	SlogP: 3.8883	Reactive groups: 0

Topological Properties
Globularity: 0.0641275	Sterimol/B1: 3.61703	Sterimol/B2: 3.62041	Sterimol/B3: 5.94913
Sterimol/B4: 6.67638	Sterimol/L: 14.3651

Surface and Volume Properties
Accessible surface: 543.763	Positive charged surface: 307.543	Negative charged surface: 231.095	Volume: 272.875
Hydrophobic surface: 411.379	Hydrophilic surface: 132.384

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.