MMsINC Database Search


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MMsINC code: MMs02610282

Type: Neutral
Formula: C₂₀H₁₅FN₆

SMILES:

Fc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(Nc2ncccn2)c1)C

InChI:

InChI=1/C20H15FN6/c1-13-25-18(10-19(26-13)27-20-23-7-2-8-24-20)16-9-15(11-22-12-16)14-3-5-17(21)6-4-14/h2-12H,1H3,(H,23,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8284 kcal/mol

Physical Properties
Molecular Weight: 358.38 g/mol	logS: -5.57461	SlogP: 4.18672	Reactive groups: 0

Topological Properties
Globularity: 0.00193398	Sterimol/B1: 1.969	Sterimol/B2: 2.32057	Sterimol/B3: 2.51357
Sterimol/B4: 7.83096	Sterimol/L: 19.5593

Surface and Volume Properties
Accessible surface: 611.685	Positive charged surface: 380.404	Negative charged surface: 215.068	Volume: 333.75
Hydrophobic surface: 508.973	Hydrophilic surface: 102.712

Pharmacophoric Properties
Hydrogen bond donors: 1	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.