MMsINC Database Search


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MMsINC code: MMs00854854

Type: Neutral
Formula: C₁₈H₁₇FN₄

SMILES:

Fc1ccc(cc1)C1Nc2n(ncn2)C(C1)c1cc(ccc1)C

InChI:

InChI=1/C18H17FN4/c1-12-3-2-4-14(9-12)17-10-16(13-5-7-15(19)8-6-13)22-18-20-11-21-23(17)18/h2-9,11,16-17H,10H2,1H3,(H,20,21,22)/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0854 kcal/mol

Physical Properties
Molecular Weight: 308.36 g/mol	logS: -4.9309	SlogP: 4.06292	Reactive groups: 0

Topological Properties
Globularity: 0.20112	Sterimol/B1: 2.3351	Sterimol/B2: 3.99164	Sterimol/B3: 4.47054
Sterimol/B4: 7.4388	Sterimol/L: 13.1751

Surface and Volume Properties
Accessible surface: 532.116	Positive charged surface: 319.167	Negative charged surface: 212.949	Volume: 293.875
Hydrophobic surface: 434.141	Hydrophilic surface: 97.975

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.