MMsINC Database Search


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MMsINC code: MMs01551839

Type: Neutral
Formula: C₁₄H₁₀FN₃

SMILES:

Fc1ccccc1\N=C\1/N=C(N)c2c/1cccc2

InChI:

InChI=1/C14H10FN3/c15-11-7-3-4-8-12(11)17-14-10-6-2-1-5-9(10)13(16)18-14/h1-8H,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0404 kcal/mol

Physical Properties
Molecular Weight: 239.253 g/mol	logS: -4.45509	SlogP: 2.6229	Reactive groups: 0

Topological Properties
Globularity: 0.0276692	Sterimol/B1: 2.68473	Sterimol/B2: 2.79943	Sterimol/B3: 3.64459
Sterimol/B4: 5.46768	Sterimol/L: 14.1744

Surface and Volume Properties
Accessible surface: 454.218	Positive charged surface: 253.374	Negative charged surface: 200.845	Volume: 223.75
Hydrophobic surface: 361.918	Hydrophilic surface: 92.3

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.