MMsINC Database Search


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MMsINC code: MMs03242345

Type: Neutral
Formula: C₁₇H₁₁FN₄

SMILES:

Fc1ccc(cc1)-c1cc(nc(N)c1C#N)-c1ncccc1

InChI:

InChI=1/C17H11FN4/c18-12-6-4-11(5-7-12)13-9-16(15-3-1-2-8-21-15)22-17(20)14(13)10-19/h1-9H,(H2,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3827 kcal/mol

Physical Properties
Molecular Weight: 290.301 g/mol	logS: -4.33701	SlogP: 3.40358	Reactive groups: 0

Topological Properties
Globularity: 0.0341425	Sterimol/B1: 2.96905	Sterimol/B2: 3.11803	Sterimol/B3: 4.59325
Sterimol/B4: 6.02404	Sterimol/L: 14.8739

Surface and Volume Properties
Accessible surface: 514.827	Positive charged surface: 287.238	Negative charged surface: 223.438	Volume: 270.75
Hydrophobic surface: 365.671	Hydrophilic surface: 149.156

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.