MMsINC Database Search


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MMsINC code: MMs01028199

Type: Neutral
Formula: C₁₆H₁₅FN₄O₂

SMILES:

Fc1ccc(cc1)CNC(=O)C(N1N=Cn2c(ccc2)C1=O)C

InChI:

InChI=1/C16H15FN4O2/c1-11(15(22)18-9-12-4-6-13(17)7-5-12)21-16(23)14-3-2-8-20(14)10-19-21/h2-8,10-11H,9H2,1H3,(H,18,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2878 kcal/mol

Physical Properties
Molecular Weight: 314.32 g/mol	logS: -3.11695	SlogP: 1.8457	Reactive groups: 0

Topological Properties
Globularity: 0.0603022	Sterimol/B1: 2.33445	Sterimol/B2: 2.63736	Sterimol/B3: 5.09507
Sterimol/B4: 5.2341	Sterimol/L: 18.2684

Surface and Volume Properties
Accessible surface: 561.772	Positive charged surface: 312.759	Negative charged surface: 249.013	Volume: 285.625
Hydrophobic surface: 407.044	Hydrophilic surface: 154.728

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.