MMsINC Database Search


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MMsINC code: MMs02472238

Type: Neutral
Formula: C₁₅H₁₀FN₃

SMILES:

Fc1cc2c(nncc2\C=C/c2cccnc2)cc1

InChI:

InChI=1/C15H10FN3/c16-13-5-6-15-14(8-13)12(10-18-19-15)4-3-11-2-1-7-17-9-11/h1-10H/b4-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.161 kcal/mol

Physical Properties
Molecular Weight: 251.264 g/mol	logS: -3.25036	SlogP: 3.3343	Reactive groups: 0

Topological Properties
Globularity: 0.10125	Sterimol/B1: 2.097	Sterimol/B2: 2.37378	Sterimol/B3: 4.69349
Sterimol/B4: 5.92007	Sterimol/L: 12.911

Surface and Volume Properties
Accessible surface: 435.433	Positive charged surface: 247.015	Negative charged surface: 185.512	Volume: 231.75
Hydrophobic surface: 372.955	Hydrophilic surface: 62.478

Pharmacophoric Properties
Hydrogen bond donors: 0	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.