MMsINC Database Search


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MMsINC code: MMs00087739

Type: Neutral
Formula: C₁₈H₁₂FN₅O₂

SMILES:

Fc1ccc(cc1)-c1[nH]nc(c1)C(=O)N\N=C/1\c2c(NC\1=O)cccc2

InChI:

InChI=1/C18H12FN5O2/c19-11-7-5-10(6-8-11)14-9-15(22-21-14)17(25)24-23-16-12-3-1-2-4-13(12)20-18(16)26/h1-9H,(H,21,22)(H,24,25)(H,20,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.874 kcal/mol

Physical Properties
Molecular Weight: 349.325 g/mol	logS: -5.467	SlogP: 2.302	Reactive groups: 0

Topological Properties
Globularity: 0.00119185	Sterimol/B1: 2.09841	Sterimol/B2: 2.43473	Sterimol/B3: 2.48456
Sterimol/B4: 7.50146	Sterimol/L: 18.8699

Surface and Volume Properties
Accessible surface: 580.826	Positive charged surface: 281.831	Negative charged surface: 298.995	Volume: 303.625
Hydrophobic surface: 370.836	Hydrophilic surface: 209.99

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.