MMsINC Database Search


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MMsINC code: MMs03352438

Type: Neutral
Formula: C₁₃H₁₀FN₃

SMILES:

Fc1ccc(cc1)-c1ccnc(NC)c1C#N

InChI:

InChI=1/C13H10FN3/c1-16-13-12(8-15)11(6-7-17-13)9-2-4-10(14)5-3-9/h2-7H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8019 kcal/mol

Physical Properties
Molecular Weight: 227.242 g/mol	logS: -3.30675	SlogP: 2.80108	Reactive groups: 0

Topological Properties
Globularity: 0.0490004	Sterimol/B1: 2.64546	Sterimol/B2: 3.03667	Sterimol/B3: 4.23288
Sterimol/B4: 5.17229	Sterimol/L: 13.8013

Surface and Volume Properties
Accessible surface: 433.9	Positive charged surface: 274.173	Negative charged surface: 155.257	Volume: 215.5
Hydrophobic surface: 349.385	Hydrophilic surface: 84.515

Pharmacophoric Properties
Hydrogen bond donors: 1	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.