MMsINC Database Search


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MMsINC code: MMs01748086

Type: Neutral
Formula: C₁₇H₁₄F₂N₄

SMILES:

Fc1ccc(cc1)C1Nc2n(ncn2)C(C1)c1ccc(F)cc1

InChI:

InChI=1/C17H14F2N4/c18-13-5-1-11(2-6-13)15-9-16(12-3-7-14(19)8-4-12)23-17(22-15)20-10-21-23/h1-8,10,15-16H,9H2,(H,20,21,22)/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1228 kcal/mol

Physical Properties
Molecular Weight: 312.323 g/mol	logS: -4.75196	SlogP: 3.8936	Reactive groups: 0

Topological Properties
Globularity: 0.154003	Sterimol/B1: 2.52076	Sterimol/B2: 3.40433	Sterimol/B3: 5.32931
Sterimol/B4: 6.69897	Sterimol/L: 14.6533

Surface and Volume Properties
Accessible surface: 520.153	Positive charged surface: 292.366	Negative charged surface: 227.787	Volume: 280.875
Hydrophobic surface: 423.722	Hydrophilic surface: 96.431

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.