MMsINC Database Search


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MMsINC code: MMs00143225

Type: Neutral
Formula: C₂₁H₂₀FN₅O₂

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1NCc1ccccc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C21H20FN5O2/c1-25-18-17(19(28)26(2)21(25)29)27(13-15-8-10-16(22)11-9-15)20(24-18)23-12-14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0145 kcal/mol

Physical Properties
Molecular Weight: 393.422 g/mol	logS: -4.91731	SlogP: 3.8572	Reactive groups: 0

Topological Properties
Globularity: 0.0935279	Sterimol/B1: 2.1589	Sterimol/B2: 2.5501	Sterimol/B3: 5.15729
Sterimol/B4: 10.6856	Sterimol/L: 16.8729

Surface and Volume Properties
Accessible surface: 645.151	Positive charged surface: 423.989	Negative charged surface: 221.161	Volume: 363.75
Hydrophobic surface: 544.55	Hydrophilic surface: 100.601

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.