MMsINC Database Search


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MMsINC code: MMs01305335

Type: Neutral
Formula: C₂₀H₁₃FN₄O

SMILES:

Fc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1ncccn1

InChI:

InChI=1/C20H13FN4O/c21-14-8-6-13(7-9-14)18-12-16(15-4-1-2-5-17(15)24-18)19(26)25-20-22-10-3-11-23-20/h1-12H,(H,22,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5588 kcal/mol

Physical Properties
Molecular Weight: 344.349 g/mol	logS: -6.13817	SlogP: 4.0832	Reactive groups: 0

Topological Properties
Globularity: 0.000355076	Sterimol/B1: 2.18801	Sterimol/B2: 2.21868	Sterimol/B3: 2.72311
Sterimol/B4: 10.3717	Sterimol/L: 16.5377

Surface and Volume Properties
Accessible surface: 574.495	Positive charged surface: 323.744	Negative charged surface: 239.68	Volume: 313.5
Hydrophobic surface: 492.461	Hydrophilic surface: 82.034

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.