MMsINC Database Search


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MMsINC code: MMs01012645

Type: Neutral
Formula: C₁₆H₁₅FN₄O₂

SMILES:

Fc1cc2c(n3c(c2)C(=O)N(N=C3C)CC(=O)NC2CC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1881 kcal/mol

Physical Properties
Molecular Weight: 314.32 g/mol	logS: -3.53198	SlogP: 1.6963	Reactive groups: 0

Topological Properties
Globularity: 0.0498048	Sterimol/B1: 2.25195	Sterimol/B2: 3.33942	Sterimol/B3: 3.56755
Sterimol/B4: 7.23767	Sterimol/L: 17.092

Surface and Volume Properties
Accessible surface: 544.994	Positive charged surface: 306.788	Negative charged surface: 232.729	Volume: 284.625
Hydrophobic surface: 392.841	Hydrophilic surface: 152.153

Pharmacophoric Properties
Hydrogen bond donors: 1	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.