MMsINC Database Search


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MMsINC code: MMs01071471

Type: Neutral
Formula: C₂₁H₁₇FN₄O₂

SMILES:

Fc1cc(NC(=O)CN2N(C(=O)c3cccnc23)c2ccc(cc2)C)ccc1

InChI:

InChI=1/C21H17FN4O2/c1-14-7-9-17(10-8-14)26-21(28)18-6-3-11-23-20(18)25(26)13-19(27)24-16-5-2-4-15(22)12-16/h2-12H,13H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.745 kcal/mol

Physical Properties
Molecular Weight: 376.391 g/mol	logS: -5.01856	SlogP: 3.54962	Reactive groups: 0

Topological Properties
Globularity: 0.143369	Sterimol/B1: 2.0513	Sterimol/B2: 3.56289	Sterimol/B3: 4.03516
Sterimol/B4: 12.621	Sterimol/L: 13.5461

Surface and Volume Properties
Accessible surface: 628.369	Positive charged surface: 364.288	Negative charged surface: 264.08	Volume: 343.25
Hydrophobic surface: 538.218	Hydrophilic surface: 90.151

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.