MMsINC Database Search


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MMsINC code: MMs01582075

Type: Neutral
Formula: C₁₅H₁₀FN₃O

SMILES:

Fc1ccccc1NC(=O)\C(=C/c1cccnc1)\C#N

InChI:

InChI=1/C15H10FN3O/c16-13-5-1-2-6-14(13)19-15(20)12(9-17)8-11-4-3-7-18-10-11/h1-8,10H,(H,19,20)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4866 kcal/mol

Physical Properties
Molecular Weight: 267.263 g/mol	logS: -3.28449	SlogP: 2.76638	Reactive groups: 0

Topological Properties
Globularity: 0.0237463	Sterimol/B1: 2.15225	Sterimol/B2: 2.47737	Sterimol/B3: 3.47377
Sterimol/B4: 5.72558	Sterimol/L: 16.4736

Surface and Volume Properties
Accessible surface: 480.894	Positive charged surface: 268.502	Negative charged surface: 212.392	Volume: 245.375
Hydrophobic surface: 378.249	Hydrophilic surface: 102.645

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.