MMsINC Database Search


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MMsINC code: MMs00131561

Type: Neutral
Formula: C₁₇H₁₄FN₅O₂

SMILES:

Fc1ccc(cc1)-c1nn(nn1)CC(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C17H14FN5O2/c1-11(24)12-4-8-15(9-5-12)19-16(25)10-23-21-17(20-22-23)13-2-6-14(18)7-3-13/h2-9H,10H2,1H3,(H,19,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5342 kcal/mol

Physical Properties
Molecular Weight: 339.33 g/mol	logS: -4.51881	SlogP: 2.5869	Reactive groups: 0

Topological Properties
Globularity: 0.059083	Sterimol/B1: 2.47607	Sterimol/B2: 3.67687	Sterimol/B3: 4.02074
Sterimol/B4: 6.42355	Sterimol/L: 19.0668

Surface and Volume Properties
Accessible surface: 593.709	Positive charged surface: 309.889	Negative charged surface: 283.82	Volume: 300.375
Hydrophobic surface: 449.503	Hydrophilic surface: 144.206

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.