MMsINC Database Search


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MMsINC code: MMs02654306

Type: Neutral
Formula: C₁₅H₁₈FN₃O

SMILES:

Fc1ccccc1-c1nn(C)c(c1)C(=O)NC(CC)C

InChI:

InChI=1/C15H18FN3O/c1-4-10(2)17-15(20)14-9-13(18-19(14)3)11-7-5-6-8-12(11)16/h5-10H,4H2,1-3H3,(H,17,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3213 kcal/mol

Physical Properties
Molecular Weight: 275.327 g/mol	logS: -3.56033	SlogP: 3.1137	Reactive groups: 0

Topological Properties
Globularity: 0.0656395	Sterimol/B1: 2.15673	Sterimol/B2: 2.92851	Sterimol/B3: 5.43927
Sterimol/B4: 7.6174	Sterimol/L: 14.9522

Surface and Volume Properties
Accessible surface: 525.884	Positive charged surface: 341.45	Negative charged surface: 184.434	Volume: 269
Hydrophobic surface: 429.46	Hydrophilic surface: 96.424

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.