MMsINC Database Search


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MMsINC code: MMs01007671

Type: Neutral
Formula: C₂₀H₁₅FN₄

SMILES:

Fc1ccccc1Nc1nnc(c2c1cccc2)Cc1ccncc1

InChI:

InChI=1/C20H15FN4/c21-17-7-3-4-8-18(17)23-20-16-6-2-1-5-15(16)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.318 kcal/mol

Physical Properties
Molecular Weight: 330.366 g/mol	logS: -4.92171	SlogP: 4.49827	Reactive groups: 0

Topological Properties
Globularity: 0.0609617	Sterimol/B1: 2.87397	Sterimol/B2: 3.5184	Sterimol/B3: 3.89606
Sterimol/B4: 9.04473	Sterimol/L: 15.326

Surface and Volume Properties
Accessible surface: 563.555	Positive charged surface: 332.946	Negative charged surface: 221.472	Volume: 310.5
Hydrophobic surface: 512.285	Hydrophilic surface: 51.27

Pharmacophoric Properties
Hydrogen bond donors: 1	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.