MMsINC Database Search


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MMsINC code: MMs02008163

Type: Neutral
Formula: C₁₉H₁₃FN₄O

SMILES:

Fc1cc(ccc1)C(=O)Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C19H13FN4O/c20-15-6-1-5-14(10-15)18(25)22-16-7-2-4-13(11-16)17-12-24-9-3-8-21-19(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)=90.3811 kcal/mol

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

Topological Properties
Globularity: 0.0137792	Sterimol/B1: 2.54746	Sterimol/B2: 2.60274	Sterimol/B3: 3.09892
Sterimol/B4: 8.94169	Sterimol/L: 17.8473

Surface and Volume Properties
Accessible surface: 569.943	Positive charged surface: 301.604	Negative charged surface: 268.339	Volume: 304.125
Hydrophobic surface: 446.142	Hydrophilic surface: 123.801

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.