MMsINC Database Search


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MMsINC code: MMs02627070

Type: Neutral
Formula: C₁₇H₁₄F₂N₄

SMILES:

Fc1ccc(Nc2nc(nc(c2)C)Nc2ccc(F)cc2)cc1

InChI:

InChI=1/C17H14F2N4/c1-11-10-16(21-14-6-2-12(18)3-7-14)23-17(20-11)22-15-8-4-13(19)5-9-15/h2-10H,1H3,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6726 kcal/mol

Physical Properties
Molecular Weight: 312.323 g/mol	logS: -5.34473	SlogP: 4.55042	Reactive groups: 0

Topological Properties
Globularity: 0.0388874	Sterimol/B1: 2.30252	Sterimol/B2: 2.75145	Sterimol/B3: 3.11143
Sterimol/B4: 8.27948	Sterimol/L: 16.1

Surface and Volume Properties
Accessible surface: 543.096	Positive charged surface: 299.693	Negative charged surface: 243.402	Volume: 283.25
Hydrophobic surface: 483.499	Hydrophilic surface: 59.597

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.