MMsINC Database Search


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MMsINC code: MMs00803478

Type: Neutral
Formula: C₁₈H₁₇FN₄O₂

SMILES:

Fc1ccccc1NC(=O)NC=1N(C)C(=O)N(C=1C)c1ccccc1

InChI:

InChI=1/C18H17FN4O2/c1-12-16(21-17(24)20-15-11-7-6-10-14(15)19)22(2)18(25)23(12)13-8-4-3-5-9-13/h3-11H,1-2H3,(H2,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1929 kcal/mol

Physical Properties
Molecular Weight: 340.358 g/mol	logS: -4.19792	SlogP: 3.7082	Reactive groups: 0

Topological Properties
Globularity: 0.0836051	Sterimol/B1: 2.14266	Sterimol/B2: 2.65883	Sterimol/B3: 5.60737
Sterimol/B4: 5.63296	Sterimol/L: 18.0584

Surface and Volume Properties
Accessible surface: 583.341	Positive charged surface: 346.86	Negative charged surface: 236.48	Volume: 314.625
Hydrophobic surface: 496.697	Hydrophilic surface: 86.644

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.