MMsINC Database Search


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MMsINC code: MMs02610804

Type: Neutral
Formula: C₁₇H₁₄FN₃

SMILES:

Fc1ccc(cc1)-c1nc(nc(Nc2ccccc2)c1)C

InChI:

InChI=1/C17H14FN3/c1-12-19-16(13-7-9-14(18)10-8-13)11-17(20-12)21-15-5-3-2-4-6-15/h2-11H,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7477 kcal/mol

Physical Properties
Molecular Weight: 279.318 g/mol	logS: -4.90177	SlogP: 4.33472	Reactive groups: 0

Topological Properties
Globularity: 0.0198499	Sterimol/B1: 2.01721	Sterimol/B2: 2.23884	Sterimol/B3: 3.33106
Sterimol/B4: 7.52223	Sterimol/L: 16.7649

Surface and Volume Properties
Accessible surface: 515.061	Positive charged surface: 283.55	Negative charged surface: 226.853	Volume: 267.625
Hydrophobic surface: 466.487	Hydrophilic surface: 48.574

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.