MMsINC Database Search


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MMsINC code: MMs00855457

Type: Neutral
Formula: C₁₈H₁₇FN₄

SMILES:

Fc1cnc(nc1Nc1ccccc1C)Nc1ccccc1C

InChI:

InChI=1/C18H17FN4/c1-12-7-3-5-9-15(12)21-17-14(19)11-20-18(23-17)22-16-10-6-4-8-13(16)2/h3-11H,1-2H3,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0597 kcal/mol

Physical Properties
Molecular Weight: 308.36 g/mol	logS: -5.0573	SlogP: 4.71974	Reactive groups: 0

Topological Properties
Globularity: 0.0241989	Sterimol/B1: 2.27741	Sterimol/B2: 3.26917	Sterimol/B3: 4.41245
Sterimol/B4: 6.04619	Sterimol/L: 15.9015

Surface and Volume Properties
Accessible surface: 552.303	Positive charged surface: 335.353	Negative charged surface: 216.95	Volume: 297.25
Hydrophobic surface: 511.702	Hydrophilic surface: 40.601

Pharmacophoric Properties
Hydrogen bond donors: 2	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.