MMsINC Database Search


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MMsINC code: MMs01436534

Type: Neutral
Formula: C₂₁H₁₇FN₄

SMILES:

Fc1ccc(cc1)C(Nc1nc(nc2c1cccc2)-c1cccnc1)C

InChI:

InChI=1/C21H17FN4/c1-14(15-8-10-17(22)11-9-15)24-21-18-6-2-3-7-19(18)25-20(26-21)16-5-4-12-23-13-16/h2-14H,1H3,(H,24,25,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7757 kcal/mol

Physical Properties
Molecular Weight: 344.393 g/mol	logS: -6.05975	SlogP: 5.0995	Reactive groups: 0

Topological Properties
Globularity: 0.0550326	Sterimol/B1: 2.10759	Sterimol/B2: 4.6207	Sterimol/B3: 5.14321
Sterimol/B4: 8.31496	Sterimol/L: 16.5063

Surface and Volume Properties
Accessible surface: 598.601	Positive charged surface: 340.694	Negative charged surface: 247.329	Volume: 330.875
Hydrophobic surface: 530.069	Hydrophilic surface: 68.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.