MMsINC Database Search


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MMsINC code: MMs01742990

Type: Neutral
Formula: C₂₀H₁₈FN₅

SMILES:

Fc1ccccc1N1CCN(CC1)c1ncnc2c1[nH]c1c2cccc1

InChI:

InChI=1/C20H18FN5/c21-15-6-2-4-8-17(15)25-9-11-26(12-10-25)20-19-18(22-13-23-20)14-5-1-3-7-16(14)24-19/h1-8,13,24H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.807 kcal/mol

Physical Properties
Molecular Weight: 347.397 g/mol	logS: -4.79736	SlogP: 3.5768	Reactive groups: 0

Topological Properties
Globularity: 0.0418565	Sterimol/B1: 3.60695	Sterimol/B2: 3.61212	Sterimol/B3: 3.67262
Sterimol/B4: 6.9855	Sterimol/L: 18.2086

Surface and Volume Properties
Accessible surface: 589.442	Positive charged surface: 373.704	Negative charged surface: 209.895	Volume: 326
Hydrophobic surface: 491.252	Hydrophilic surface: 98.19

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.