MMsINC Database Search


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MMsINC code: MMs02144589

Type: Neutral
Formula: C₁₆H₁₁FN₆

SMILES:

Fc1cc(ccc1)-c1[nH]ncc1-c1nnnn1-c1ccccc1

InChI:

InChI=1/C16H11FN6/c17-12-6-4-5-11(9-12)15-14(10-18-19-15)16-20-21-22-23(16)13-7-2-1-3-8-13/h1-10H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7036 kcal/mol

Physical Properties
Molecular Weight: 306.304 g/mol	logS: -4.86519	SlogP: 2.8585	Reactive groups: 0

Topological Properties
Globularity: 0.117365	Sterimol/B1: 2.74783	Sterimol/B2: 4.55638	Sterimol/B3: 4.78368
Sterimol/B4: 4.89984	Sterimol/L: 14.6801

Surface and Volume Properties
Accessible surface: 503.244	Positive charged surface: 230.636	Negative charged surface: 241.771	Volume: 274.25
Hydrophobic surface: 410.032	Hydrophilic surface: 93.212

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.