MMsINC Database Search


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MMsINC code: MMs01867397

Type: Neutral
Formula: C₁₈H₁₅FN₄O

SMILES:

Fc1ccc(cc1)-c1[nH]nc(c1)C(=O)NNC(=C)c1ccccc1

InChI:

InChI=1/C18H15FN4O/c1-12(13-5-3-2-4-6-13)20-23-18(24)17-11-16(21-22-17)14-7-9-15(19)10-8-14/h2-11,20H,1H2,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.653 kcal/mol

Physical Properties
Molecular Weight: 322.343 g/mol	logS: -4.8371	SlogP: 3.1211	Reactive groups: 1

Topological Properties
Globularity: 2.98978e-07	Sterimol/B1: 2.10056	Sterimol/B2: 2.10336	Sterimol/B3: 2.14553
Sterimol/B4: 6.33569	Sterimol/L: 20.46

Surface and Volume Properties
Accessible surface: 580.771	Positive charged surface: 273.368	Negative charged surface: 307.403	Volume: 299.625
Hydrophobic surface: 426.925	Hydrophilic surface: 153.846

Pharmacophoric Properties
Hydrogen bond donors: 4	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.