MMsINC Database Search


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MMsINC code: MMs00651873

Type: Neutral
Formula: C₂₁H₁₄FN₃O₃

SMILES:

Fc1ccc(NC(=O)c2cc3c(cc2)C(=O)N(Cc2cccnc2)C3=O)cc1

InChI:

InChI=1/C21H14FN3O3/c22-15-4-6-16(7-5-15)24-19(26)14-3-8-17-18(10-14)21(28)25(20(17)27)12-13-2-1-9-23-11-13/h1-11H,12H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8531 kcal/mol

Physical Properties
Molecular Weight: 375.359 g/mol	logS: -4.70946	SlogP: 3.5356	Reactive groups: 0

Topological Properties
Globularity: 0.0382205	Sterimol/B1: 2.55617	Sterimol/B2: 3.29602	Sterimol/B3: 4.55219
Sterimol/B4: 6.6392	Sterimol/L: 19.2362

Surface and Volume Properties
Accessible surface: 613.115	Positive charged surface: 342.91	Negative charged surface: 270.205	Volume: 333.625
Hydrophobic surface: 483.03	Hydrophilic surface: 130.085

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.