MMsINC Database Search


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MMsINC code: MMs02040749

Type: Neutral
Formula: C₁₈H₁₇FN₄O₂

SMILES:

Fc1ccccc1NC(=O)\N=C\1/N(C(C)C)C(=O)Nc2c/1cccc2

InChI:

InChI=1/C18H17FN4O2/c1-11(2)23-16(12-7-3-5-9-14(12)21-18(23)25)22-17(24)20-15-10-6-4-8-13(15)19/h3-11H,1-2H3,(H,20,24)(H,21,25)/b22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.118 kcal/mol

Physical Properties
Molecular Weight: 340.358 g/mol	logS: -4.92847	SlogP: 4.0603	Reactive groups: 0

Topological Properties
Globularity: 0.0976378	Sterimol/B1: 2.43648	Sterimol/B2: 3.06668	Sterimol/B3: 5.04485
Sterimol/B4: 7.66967	Sterimol/L: 14.8512

Surface and Volume Properties
Accessible surface: 545.581	Positive charged surface: 308.484	Negative charged surface: 237.097	Volume: 306.375
Hydrophobic surface: 404.202	Hydrophilic surface: 141.379

Pharmacophoric Properties
Hydrogen bond donors: 2	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.