MMsINC Database Search


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MMsINC code: MMs00797743

Type: Neutral
Formula: C₁₈H₁₇FN₄O₂

SMILES:

Fc1ccc(NC(=O)NC=2N(C)C(=O)N(C=2C)c2ccccc2)cc1

InChI:

InChI=1/C18H17FN4O2/c1-12-16(21-17(24)20-14-10-8-13(19)9-11-14)22(2)18(25)23(12)15-6-4-3-5-7-15/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)=90.1123 kcal/mol

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

Topological Properties
Globularity: 0.0756966	Sterimol/B1: 2.2298	Sterimol/B2: 2.45672	Sterimol/B3: 5.57278
Sterimol/B4: 6.55525	Sterimol/L: 18.2002

Surface and Volume Properties
Accessible surface: 585.078	Positive charged surface: 343.05	Negative charged surface: 242.029	Volume: 313.875
Hydrophobic surface: 496.82	Hydrophilic surface: 88.258

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.