MMsINC Database Search


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MMsINC code: MMs00850006

Type: Neutral
Formula: C₁₇H₁₃FN₄

SMILES:

Fc1ccc(cc1)C=1Nc2n(ncn2)C(C=1)c1ccccc1

InChI:

InChI=1/C17H13FN4/c18-14-8-6-12(7-9-14)15-10-16(13-4-2-1-3-5-13)22-17(21-15)19-11-20-22/h1-11,16H,(H,19,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6223 kcal/mol

Physical Properties
Molecular Weight: 292.317 g/mol	logS: -4.82658	SlogP: 3.5687	Reactive groups: 0

Topological Properties
Globularity: 0.130475	Sterimol/B1: 2.10735	Sterimol/B2: 3.18469	Sterimol/B3: 4.83585
Sterimol/B4: 8.25272	Sterimol/L: 14.0357

Surface and Volume Properties
Accessible surface: 515.249	Positive charged surface: 281.282	Negative charged surface: 233.967	Volume: 273.5
Hydrophobic surface: 408.93	Hydrophilic surface: 106.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.