MMsINC Database Search


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MMsINC code: MMs01058860

Type: Neutral
Formula: C₁₉H₁₃FN₄O

SMILES:

Fc1ccccc1NC(=O)c1ccc(-n2c3ncccc3nc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.827 kcal/mol

Physical Properties
Molecular Weight: 332.338 g/mol	logS: -5.76634	SlogP: 3.8119	Reactive groups: 0

Topological Properties
Globularity: 0.0148126	Sterimol/B1: 2.77282	Sterimol/B2: 2.87581	Sterimol/B3: 3.58407
Sterimol/B4: 5.38117	Sterimol/L: 18.7935

Surface and Volume Properties
Accessible surface: 566.82	Positive charged surface: 321.327	Negative charged surface: 245.493	Volume: 303.125
Hydrophobic surface: 497.487	Hydrophilic surface: 69.333

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.