MMsINC Database Search


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MMsINC code: MMs02008307

Type: Neutral
Formula: C₁₉H₁₃FN₄O

SMILES:

Fc1ccccc1C(=O)Nc1ccc(cc1)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C19H13FN4O/c20-16-5-2-1-4-15(16)18(25)22-14-8-6-13(7-9-14)17-12-24-11-3-10-21-19(24)23-17/h1-12H,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7134 kcal/mol

Physical Properties
Molecular Weight: 332.338 g/mol	logS: -5.72325	SlogP: 4.1281	Reactive groups: 0

Topological Properties
Globularity: 0.00728172	Sterimol/B1: 2.097	Sterimol/B2: 3.11281	Sterimol/B3: 3.18901
Sterimol/B4: 4.91608	Sterimol/L: 20.0203

Surface and Volume Properties
Accessible surface: 563.653	Positive charged surface: 305.405	Negative charged surface: 258.248	Volume: 304.25
Hydrophobic surface: 442.847	Hydrophilic surface: 120.806

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.