MMsINC Database Search


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MMsINC code: MMs00432298

Type: Neutral
Formula: C₂₄H₁₉FN₄

SMILES:

Fc1ccc(cc1)/C(=N\Nc1nc(nc(c1)-c1ccccc1)-c1ccccc1)/C

InChI:

InChI=1/C24H19FN4/c1-17(18-12-14-21(25)15-13-18)28-29-23-16-22(19-8-4-2-5-9-19)26-24(27-23)20-10-6-3-7-11-20/h2-16H,1H3,(H,26,27,29)/b28-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.93 kcal/mol

Physical Properties
Molecular Weight: 382.442 g/mol	logS: -7.90301	SlogP: 5.7858	Reactive groups: 0

Topological Properties
Globularity: 0.0018032	Sterimol/B1: 2.10249	Sterimol/B2: 2.51205	Sterimol/B3: 2.71499
Sterimol/B4: 11.1453	Sterimol/L: 18.6652

Surface and Volume Properties
Accessible surface: 670.92	Positive charged surface: 330.19	Negative charged surface: 329.828	Volume: 373.375
Hydrophobic surface: 612.903	Hydrophilic surface: 58.017

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.