MMsINC Database Search


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MMsINC code: MMs01973076

Type: Neutral
Formula: C₂₁H₁₈FN₃

SMILES:

Fc1cc(NC(c2c3c([nH]c2C)cccc3)c2cccnc2)ccc1

InChI:

InChI=1/C21H18FN3/c1-14-20(18-9-2-3-10-19(18)24-14)21(15-6-5-11-23-13-15)25-17-8-4-7-16(22)12-17/h2-13,21,24-25H,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8218 kcal/mol

Physical Properties
Molecular Weight: 331.394 g/mol	logS: -4.35727	SlogP: 5.30742	Reactive groups: 0

Topological Properties
Globularity: 0.32633	Sterimol/B1: 2.33311	Sterimol/B2: 3.88758	Sterimol/B3: 7.01106
Sterimol/B4: 8.17057	Sterimol/L: 14.4378

Surface and Volume Properties
Accessible surface: 563.334	Positive charged surface: 320.732	Negative charged surface: 239.748	Volume: 324.5
Hydrophobic surface: 514.974	Hydrophilic surface: 48.36

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.