MMsINC Database Search


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MMsINC code: MMs00752998

Type: Neutral
Formula: C₁₉H₁₅FN₄O

SMILES:

Fc1ccc(NC(=O)c2cn(nc2-c2ccccc2)CCC#N)cc1

InChI:

InChI=1/C19H15FN4O/c20-15-7-9-16(10-8-15)22-19(25)17-13-24(12-4-11-21)23-18(17)14-5-2-1-3-6-14/h1-3,5-10,13H,4,12H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.699 kcal/mol

Physical Properties
Molecular Weight: 334.354 g/mol	logS: -4.63437	SlogP: 4.12158	Reactive groups: 0

Topological Properties
Globularity: 0.0457756	Sterimol/B1: 2.53784	Sterimol/B2: 2.76435	Sterimol/B3: 3.35171
Sterimol/B4: 10.5139	Sterimol/L: 17.2501

Surface and Volume Properties
Accessible surface: 601.095	Positive charged surface: 336.9	Negative charged surface: 264.195	Volume: 314.125
Hydrophobic surface: 468.787	Hydrophilic surface: 132.308

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.