MMsINC Database Search


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MMsINC code: MMs02671203

Type: Neutral
Formula: C₁₈H₁₀FN₅O

SMILES:

Fc1ccc(cc1)C(=O)NC1=Nc2n(C=C1C#N)c1c(n2)cccc1

InChI:

InChI=1/C18H10FN5O/c19-13-7-5-11(6-8-13)17(25)22-16-12(9-20)10-24-15-4-2-1-3-14(15)21-18(24)23-16/h1-8,10H,(H,21,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0808 kcal/mol

Physical Properties
Molecular Weight: 331.31 g/mol	logS: -5.85575	SlogP: 3.01348	Reactive groups: 0

Topological Properties
Globularity: 2.17804e-07	Sterimol/B1: 2.09966	Sterimol/B2: 2.10085	Sterimol/B3: 3.26898
Sterimol/B4: 7.30645	Sterimol/L: 18.0711

Surface and Volume Properties
Accessible surface: 554.276	Positive charged surface: 255.331	Negative charged surface: 298.945	Volume: 295.375
Hydrophobic surface: 388.323	Hydrophilic surface: 165.953

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.