MMsINC Database Search


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MMsINC code: MMs03310498

Type: Neutral
Formula: C₁₉H₁₅FN₆O

SMILES:

Fc1ccc(cc1)-c1[nH]ncc1\C=N\NC(=O)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C19H15FN6O/c20-15-7-5-13(6-8-15)19-14(10-23-25-19)9-22-24-18(27)11-26-12-21-16-3-1-2-4-17(16)26/h1-10,12H,11H2,(H,23,25)(H,24,27)/b22-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.475 kcal/mol

Physical Properties
Molecular Weight: 362.368 g/mol	logS: -5.0045	SlogP: 2.9822	Reactive groups: 0

Topological Properties
Globularity: 0.105803	Sterimol/B1: 3.24729	Sterimol/B2: 4.47823	Sterimol/B3: 5.56137
Sterimol/B4: 6.01366	Sterimol/L: 15.9187

Surface and Volume Properties
Accessible surface: 591.191	Positive charged surface: 368.036	Negative charged surface: 223.155	Volume: 329.625
Hydrophobic surface: 452.143	Hydrophilic surface: 139.048

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.