MMsINC Database Search


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MMsINC code: MMs00729549

Type: Neutral
Formula: C₁₉H₁₆FN₃O

SMILES:

Fc1ccc(NC(=O)c2cccnc2NCc2ccccc2)cc1

InChI:

InChI=1/C19H16FN3O/c20-15-8-10-16(11-9-15)23-19(24)17-7-4-12-21-18(17)22-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7353 kcal/mol

Physical Properties
Molecular Weight: 321.355 g/mol	logS: -4.26733	SlogP: 4.3515	Reactive groups: 0

Topological Properties
Globularity: 0.0652915	Sterimol/B1: 2.83005	Sterimol/B2: 3.60429	Sterimol/B3: 3.71987
Sterimol/B4: 9.74421	Sterimol/L: 14.4124

Surface and Volume Properties
Accessible surface: 586.127	Positive charged surface: 339.916	Negative charged surface: 246.211	Volume: 306
Hydrophobic surface: 533.732	Hydrophilic surface: 52.395

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.