MMsINC Database Search


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MMsINC code: MMs02797608

Type: Neutral
Formula: C₁₇H₁₃FN₄O₂

SMILES:

Fc1ccccc1CN1N=C2N(c3c(N2C)cccc3)C(=O)C1=O

InChI:

InChI=1/C17H13FN4O2/c1-20-13-8-4-5-9-14(13)22-16(24)15(23)21(19-17(20)22)10-11-6-2-3-7-12(11)18/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.538 kcal/mol

Physical Properties
Molecular Weight: 324.315 g/mol	logS: -4.26687	SlogP: 2.1883	Reactive groups: 0

Topological Properties
Globularity: 0.0940899	Sterimol/B1: 1.969	Sterimol/B2: 3.41846	Sterimol/B3: 4.41721
Sterimol/B4: 7.57354	Sterimol/L: 14.9909

Surface and Volume Properties
Accessible surface: 526.255	Positive charged surface: 319.709	Negative charged surface: 206.547	Volume: 287.875
Hydrophobic surface: 433.894	Hydrophilic surface: 92.361

Pharmacophoric Properties
Hydrogen bond donors: 0	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.