MMsINC Database Search


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MMsINC code: MMs00803084

Type: Neutral
Formula: C₁₈H₁₇FN₄O₂

SMILES:

Fc1ccc(NC(=O)N(Cc2onc(n2)-c2ccccc2)CC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7161 kcal/mol

Physical Properties
Molecular Weight: 340.358 g/mol	logS: -5.51114	SlogP: 4.1961	Reactive groups: 0

Topological Properties
Globularity: 0.0477776	Sterimol/B1: 2.19192	Sterimol/B2: 2.9788	Sterimol/B3: 3.77015
Sterimol/B4: 9.81563	Sterimol/L: 16.3602

Surface and Volume Properties
Accessible surface: 592.676	Positive charged surface: 327.972	Negative charged surface: 264.703	Volume: 314.625
Hydrophobic surface: 495.158	Hydrophilic surface: 97.518

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.