MMsINC Database Search


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MMsINC code: MMs01740634

Type: Neutral
Formula: C₁₈H₁₃FN₄O

SMILES:

Fc1ccccc1\C=N\N1C(=Nc2c([nH]c3c2cccc3)C1=O)C

InChI:

InChI=1/C18H13FN4O/c1-11-21-16-13-7-3-5-9-15(13)22-17(16)18(24)23(11)20-10-12-6-2-4-8-14(12)19/h2-10,22H,1H3/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5457 kcal/mol

Physical Properties
Molecular Weight: 320.327 g/mol	logS: -4.83776	SlogP: 3.8468	Reactive groups: 0

Topological Properties
Globularity: 0.034184	Sterimol/B1: 2.30424	Sterimol/B2: 3.19345	Sterimol/B3: 3.62618
Sterimol/B4: 6.99697	Sterimol/L: 18.0388

Surface and Volume Properties
Accessible surface: 554.781	Positive charged surface: 304.101	Negative charged surface: 244.542	Volume: 293.875
Hydrophobic surface: 462.506	Hydrophilic surface: 92.275

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.