MMsINC Database Search


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MMsINC code: MMs01064990

Type: Neutral
Formula: C₁₈H₁₂F₂N₄O₂

SMILES:

Fc1cc(F)ccc1NC(=O)CN1N=Cc2c([nH]c3c2cccc3)C1=O

InChI:

InChI=1/C18H12F2N4O2/c19-10-5-6-15(13(20)7-10)22-16(25)9-24-18(26)17-12(8-21-24)11-3-1-2-4-14(11)23-17/h1-8,23H,9H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8025 kcal/mol

Physical Properties
Molecular Weight: 354.316 g/mol	logS: -4.81587	SlogP: 2.8745	Reactive groups: 0

Topological Properties
Globularity: 0.0771927	Sterimol/B1: 3.48117	Sterimol/B2: 3.71115	Sterimol/B3: 4.71725
Sterimol/B4: 5.31697	Sterimol/L: 17.7007

Surface and Volume Properties
Accessible surface: 579.215	Positive charged surface: 299.876	Negative charged surface: 273.496	Volume: 299.75
Hydrophobic surface: 432.874	Hydrophilic surface: 146.341

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.