MMsINC Database Search


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MMsINC code: MMs00125637

Type: Neutral
Formula: C₁₈H₁₂FN₃O

SMILES:

Fc1ccccc1NC(=O)\C(=C\c1c2c([nH]c1)cccc2)\C#N

InChI:

InChI=1/C18H12FN3O/c19-15-6-2-4-8-17(15)22-18(23)12(10-20)9-13-11-21-16-7-3-1-5-14(13)16/h1-9,11,21H,(H,22,23)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6428 kcal/mol

Physical Properties
Molecular Weight: 305.312 g/mol	logS: -4.83253	SlogP: 3.85268	Reactive groups: 0

Topological Properties
Globularity: 0.0176229	Sterimol/B1: 2.26846	Sterimol/B2: 2.46923	Sterimol/B3: 3.39599
Sterimol/B4: 6.95031	Sterimol/L: 17.6375

Surface and Volume Properties
Accessible surface: 536.024	Positive charged surface: 257.908	Negative charged surface: 272.95	Volume: 283.75
Hydrophobic surface: 402.293	Hydrophilic surface: 133.731

Pharmacophoric Properties
Hydrogen bond donors: 2	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.