MMsINC Database Search


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MMsINC code: MMs01302121

Type: Neutral
Formula: C₁₆H₁₃FN₄O

SMILES:

Fc1ccc(cc1)-c1nn(cc1C(=O)NN)-c1ccccc1

InChI:

InChI=1/C16H13FN4O/c17-12-8-6-11(7-9-12)15-14(16(22)19-18)10-21(20-15)13-4-2-1-3-5-13/h1-10H,18H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.86 kcal/mol

Physical Properties
Molecular Weight: 296.305 g/mol	logS: -4.461	SlogP: 2.2819	Reactive groups: 0

Topological Properties
Globularity: 0.0198778	Sterimol/B1: 2.72105	Sterimol/B2: 2.79285	Sterimol/B3: 4.31646
Sterimol/B4: 7.58007	Sterimol/L: 15.3627

Surface and Volume Properties
Accessible surface: 524.646	Positive charged surface: 264.643	Negative charged surface: 260.003	Volume: 269.375
Hydrophobic surface: 381.536	Hydrophilic surface: 143.11

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.