MMsINC Database Search


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MMsINC code: MMs01380293

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂

SMILES:

Fc1ccc(cc1)C(NC(=O)CN1C=Nc2c(cccc2)C1=O)C

InChI:

InChI=1/C18H16FN3O2/c1-12(13-6-8-14(19)9-7-13)21-17(23)10-22-11-20-16-5-3-2-4-15(16)18(22)24/h2-9,11-12H,10H2,1H3,(H,21,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5352 kcal/mol

Physical Properties
Molecular Weight: 325.343 g/mol	logS: -4.5444	SlogP: 2.9142	Reactive groups: 0

Topological Properties
Globularity: 0.063199	Sterimol/B1: 1.969	Sterimol/B2: 3.04434	Sterimol/B3: 4.5175
Sterimol/B4: 6.18263	Sterimol/L: 18.45

Surface and Volume Properties
Accessible surface: 571.784	Positive charged surface: 325.591	Negative charged surface: 246.193	Volume: 300.125
Hydrophobic surface: 450.309	Hydrophilic surface: 121.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.