MMsINC Database Search


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MMsINC code: MMs00490458

Type: Neutral
Formula: C₁₆H₁₁FN₂O₂

SMILES:

Fc1ccc(cc1)\C=C\1/C(=O)N(NC/1=O)c1ccccc1

InChI:

InChI=1/C16H11FN2O2/c17-12-8-6-11(7-9-12)10-14-15(20)18-19(16(14)21)13-4-2-1-3-5-13/h1-10H,(H,18,20)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5396 kcal/mol

Physical Properties
Molecular Weight: 282.274 g/mol	logS: -4.4926	SlogP: 2.2871	Reactive groups: 0

Topological Properties
Globularity: 0.0176046	Sterimol/B1: 2.65803	Sterimol/B2: 2.79083	Sterimol/B3: 3.65931
Sterimol/B4: 3.88626	Sterimol/L: 16.5459

Surface and Volume Properties
Accessible surface: 487.32	Positive charged surface: 245.245	Negative charged surface: 242.075	Volume: 252.625
Hydrophobic surface: 398.798	Hydrophilic surface: 88.522

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.