MMsINC Database Search


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MMsINC code: MMs00964034

Type: Neutral
Formula: C₁₇H₁₃FN₆

SMILES:

Fc1ccc(cc1)-c1n2N=C(NCc3ncccc3)C=Cc2nn1

InChI:

InChI=1/C17H13FN6/c18-13-6-4-12(5-7-13)17-22-21-16-9-8-15(23-24(16)17)20-11-14-3-1-2-10-19-14/h1-10H,11H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2819 kcal/mol

Physical Properties
Molecular Weight: 320.331 g/mol	logS: -4.36001	SlogP: 2.7238	Reactive groups: 0

Topological Properties
Globularity: 0.0421589	Sterimol/B1: 2.48624	Sterimol/B2: 4.66762	Sterimol/B3: 4.81958
Sterimol/B4: 7.54352	Sterimol/L: 16.1179

Surface and Volume Properties
Accessible surface: 561.216	Positive charged surface: 306.133	Negative charged surface: 255.082	Volume: 293.25
Hydrophobic surface: 469.486	Hydrophilic surface: 91.73

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.