MMsINC Database Search


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MMsINC code: MMs01131968

Type: Neutral
Formula: C₁₉H₁₇FN₄O₂

SMILES:

Fc1cc(ccc1)C1NC(=O)N(C2=C1C(=O)N(C2)Cc1cccnc1)C

InChI:

InChI=1/C19H17FN4O2/c1-23-15-11-24(10-12-4-3-7-21-9-12)18(25)16(15)17(22-19(23)26)13-5-2-6-14(20)8-13/h2-9,17H,10-11H2,1H3,(H,22,26)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7709 kcal/mol

Physical Properties
Molecular Weight: 352.369 g/mol	logS: -3.0162	SlogP: 2.5752	Reactive groups: 0

Topological Properties
Globularity: 0.219628	Sterimol/B1: 2.211	Sterimol/B2: 3.58438	Sterimol/B3: 5.02589
Sterimol/B4: 9.8889	Sterimol/L: 12.3626

Surface and Volume Properties
Accessible surface: 570.411	Positive charged surface: 380.311	Negative charged surface: 190.1	Volume: 320.75
Hydrophobic surface: 458.838	Hydrophilic surface: 111.573

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.