MMsINC Database Search


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MMsINC code: MMs02299975

Type: Neutral
Formula: C₁₆H₁₅FN₄O₂

SMILES:

Fc1ccc(cc1)C1=NN(CC)C(=O)c2[nH]c(C(=O)N)c(c12)C

InChI:

InChI=1/C16H15FN4O2/c1-3-21-16(23)14-11(8(2)12(19-14)15(18)22)13(20-21)9-4-6-10(17)7-5-9/h4-7,19H,3H2,1-2H3,(H2,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8413 kcal/mol

Physical Properties
Molecular Weight: 314.32 g/mol	logS: -3.6372	SlogP: 1.78922	Reactive groups: 0

Topological Properties
Globularity: 0.090311	Sterimol/B1: 2.24089	Sterimol/B2: 2.67533	Sterimol/B3: 4.19015
Sterimol/B4: 9.93278	Sterimol/L: 12.942

Surface and Volume Properties
Accessible surface: 517.999	Positive charged surface: 305.682	Negative charged surface: 212.317	Volume: 281.625
Hydrophobic surface: 321.805	Hydrophilic surface: 196.194

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.