MMsINC Database Search


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MMsINC code: MMs01024579

Type: Neutral
Formula: C₁₈H₁₇FN₄

SMILES:

Fc1cc(Nc2ncnc(Nc3ccc(cc3)C)c2)ccc1C

InChI:

InChI=1/C18H17FN4/c1-12-3-6-14(7-4-12)22-17-10-18(21-11-20-17)23-15-8-5-13(2)16(19)9-15/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)=66.9701 kcal/mol

Physical Properties
Molecular Weight: 308.36 g/mol	logS: -5.08027	SlogP: 4.71974	Reactive groups: 0

Topological Properties
Globularity: 0.0184573	Sterimol/B1: 2.55129	Sterimol/B2: 2.85204	Sterimol/B3: 2.86393
Sterimol/B4: 5.5455	Sterimol/L: 18.7357

Surface and Volume Properties
Accessible surface: 576.227	Positive charged surface: 360.889	Negative charged surface: 215.338	Volume: 300.125
Hydrophobic surface: 489.982	Hydrophilic surface: 86.245

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.