MMsINC Database Search


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MMsINC code: MMs01956351

Type: Neutral
Formula: C₂₀H₁₇FN₄

SMILES:

Fc1ccc(NC=2n3nc(C)c(c3N=C(C=2)C)-c2ccccc2)cc1

InChI:

InChI=1/C20H17FN4/c1-13-12-18(23-17-10-8-16(21)9-11-17)25-20(22-13)19(14(2)24-25)15-6-4-3-5-7-15/h3-12,23H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.186 kcal/mol

Physical Properties
Molecular Weight: 332.382 g/mol	logS: -5.89091	SlogP: 5.01412	Reactive groups: 0

Topological Properties
Globularity: 0.112843	Sterimol/B1: 2.00009	Sterimol/B2: 3.74649	Sterimol/B3: 3.81902
Sterimol/B4: 9.43115	Sterimol/L: 16.0792

Surface and Volume Properties
Accessible surface: 593.46	Positive charged surface: 340.219	Negative charged surface: 253.241	Volume: 320.25
Hydrophobic surface: 553.875	Hydrophilic surface: 39.585

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.