MMsINC Database Search


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MMsINC code: MMs03107808

Type: Neutral
Formula: C₁₈H₁₇FN₄

SMILES:

Fc1ccc(Nc2ncnc(c2)-c2ccc(N(C)C)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8309 kcal/mol

Physical Properties
Molecular Weight: 308.36 g/mol	logS: -4.83689	SlogP: 4.0923	Reactive groups: 0

Topological Properties
Globularity: 0.0110755	Sterimol/B1: 2.53646	Sterimol/B2: 2.87435	Sterimol/B3: 3.92737
Sterimol/B4: 4.72738	Sterimol/L: 18.9724

Surface and Volume Properties
Accessible surface: 566.1	Positive charged surface: 377.962	Negative charged surface: 183.022	Volume: 299.5
Hydrophobic surface: 489.959	Hydrophilic surface: 76.141

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.