MMsINC Database Search


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MMsINC code: MMs02797942

Type: Neutral
Formula: C₂₁H₂₀FN₅

SMILES:

Fc1ccc(cc1)-c1nn2c(N=C(C)C(C)=C2NCCc2ncccc2)c1

InChI:

InChI=1/C21H20FN5/c1-14-15(2)25-20-13-19(16-6-8-17(22)9-7-16)26-27(20)21(14)24-12-10-18-5-3-4-11-23-18/h3-9,11,13,24H,10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.357 kcal/mol

Physical Properties
Molecular Weight: 361.424 g/mol	logS: -4.46356	SlogP: 4.21097	Reactive groups: 0

Topological Properties
Globularity: 0.0344005	Sterimol/B1: 3.10969	Sterimol/B2: 3.29004	Sterimol/B3: 3.81725
Sterimol/B4: 9.81037	Sterimol/L: 15.1525

Surface and Volume Properties
Accessible surface: 617.132	Positive charged surface: 360.583	Negative charged surface: 256.549	Volume: 347.625
Hydrophobic surface: 573.311	Hydrophilic surface: 43.821

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.