MMsINC Database Search


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MMsINC code: MMs00381856

Type: Neutral
Formula: C₁₆H₁₄FN₃O

SMILES:

Fc1ccc(cc1)CN1C(=O)CN=C1Nc1ccccc1

InChI:

InChI=1/C16H14FN3O/c17-13-8-6-12(7-9-13)11-20-15(21)10-18-16(20)19-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8974 kcal/mol

Physical Properties
Molecular Weight: 283.306 g/mol	logS: -4.016	SlogP: 2.9024	Reactive groups: 0

Topological Properties
Globularity: 0.138459	Sterimol/B1: 3.28561	Sterimol/B2: 4.07862	Sterimol/B3: 4.30733
Sterimol/B4: 6.40905	Sterimol/L: 14.2172

Surface and Volume Properties
Accessible surface: 497.959	Positive charged surface: 284.619	Negative charged surface: 213.34	Volume: 267.25
Hydrophobic surface: 433.79	Hydrophilic surface: 64.169

Pharmacophoric Properties
Hydrogen bond donors: 1	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.