MMsINC Database Search


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MMsINC code: MMs00603741

Type: Neutral
Formula: C₁₉H₁₄FN₅

SMILES:

Fc1cc(Nc2nc(nc(-n3nccc3)c2)-c2ccccc2)ccc1

InChI:

InChI=1/C19H14FN5/c20-15-8-4-9-16(12-15)22-17-13-18(25-11-5-10-21-25)24-19(23-17)14-6-2-1-3-7-14/h1-13H,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0805 kcal/mol

Physical Properties
Molecular Weight: 331.354 g/mol	logS: -5.66513	SlogP: 4.212	Reactive groups: 0

Topological Properties
Globularity: 0.0233119	Sterimol/B1: 2.50882	Sterimol/B2: 2.53632	Sterimol/B3: 3.27232
Sterimol/B4: 9.8293	Sterimol/L: 15.855

Surface and Volume Properties
Accessible surface: 567.479	Positive charged surface: 306.651	Negative charged surface: 255.637	Volume: 310.625
Hydrophobic surface: 481.807	Hydrophilic surface: 85.672

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.