MMsINC Database Search


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MMsINC code: MMs02610918

Type: Neutral
Formula: C₂₂H₁₈FN₅

SMILES:

Fc1ccccc1-c1nc(nc(NCc2ncc(cn2)C)c1)-c1ccccc1

InChI:

InChI=1/C22H18FN5/c1-15-12-24-21(25-13-15)14-26-20-11-19(17-9-5-6-10-18(17)23)27-22(28-20)16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4019 kcal/mol

Physical Properties
Molecular Weight: 371.419 g/mol	logS: -6.43433	SlogP: 4.92662	Reactive groups: 0

Topological Properties
Globularity: 0.0212599	Sterimol/B1: 3.61951	Sterimol/B2: 3.62484	Sterimol/B3: 6.72062
Sterimol/B4: 7.86848	Sterimol/L: 17.4051

Surface and Volume Properties
Accessible surface: 659.343	Positive charged surface: 403.482	Negative charged surface: 244.199	Volume: 357.75
Hydrophobic surface: 567.235	Hydrophilic surface: 92.108

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.