MMsINC Database Search


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MMsINC code: MMs01065010

Type: Neutral
Formula: C₁₉H₁₅FN₄O₂

SMILES:

Fc1ccc(cc1)CNC(=O)CN1N=Cc2c([nH]c3c2cccc3)C1=O

InChI:

InChI=1/C19H15FN4O2/c20-13-7-5-12(6-8-13)9-21-17(25)11-24-19(26)18-15(10-22-24)14-3-1-2-4-16(14)23-18/h1-8,10,23H,9,11H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5316 kcal/mol

Physical Properties
Molecular Weight: 350.353 g/mol	logS: -4.46493	SlogP: 2.6795	Reactive groups: 0

Topological Properties
Globularity: 0.0249554	Sterimol/B1: 2.4778	Sterimol/B2: 3.47919	Sterimol/B3: 4.08232
Sterimol/B4: 4.78928	Sterimol/L: 20.3567

Surface and Volume Properties
Accessible surface: 608.651	Positive charged surface: 336.453	Negative charged surface: 266.355	Volume: 312.625
Hydrophobic surface: 450.21	Hydrophilic surface: 158.441

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.