MMsINC Database Search


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MMsINC code: MMs00213637

Type: Neutral
Formula: C₁₈H₁₇FN₄O₂

SMILES:

Fc1ccccc1NC(=O)Cn1c2c(nc1CC(=O)NC)cccc2

InChI:

InChI=1/C18H17FN4O2/c1-20-17(24)10-16-21-14-8-4-5-9-15(14)23(16)11-18(25)22-13-7-3-2-6-12(13)19/h2-9H,10-11H2,1H3,(H,20,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1824 kcal/mol

Physical Properties
Molecular Weight: 340.358 g/mol	logS: -4.02942	SlogP: 2.36897	Reactive groups: 0

Topological Properties
Globularity: 0.154688	Sterimol/B1: 2.33387	Sterimol/B2: 2.98251	Sterimol/B3: 4.94484
Sterimol/B4: 8.96563	Sterimol/L: 14.9998

Surface and Volume Properties
Accessible surface: 578.732	Positive charged surface: 368.036	Negative charged surface: 210.696	Volume: 314.75
Hydrophobic surface: 493.305	Hydrophilic surface: 85.427

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.