MMsINC Database Search


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MMsINC code: MMs01888676

Type: Neutral
Formula: C₁₇H₁₆FN₅O

SMILES:

Fc1ccc(cc1)/C(=N\NC(=O)CCn1nnc2c1cccc2)/C

InChI:

InChI=1/C17H16FN5O/c1-12(13-6-8-14(18)9-7-13)19-21-17(24)10-11-23-16-5-3-2-4-15(16)20-22-23/h2-9H,10-11H2,1H3,(H,21,24)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0173 kcal/mol

Physical Properties
Molecular Weight: 325.347 g/mol	logS: -3.71344	SlogP: 2.7673	Reactive groups: 0

Topological Properties
Globularity: 0.0489622	Sterimol/B1: 2.02965	Sterimol/B2: 3.94625	Sterimol/B3: 4.83375
Sterimol/B4: 6.38598	Sterimol/L: 19.2798

Surface and Volume Properties
Accessible surface: 586.499	Positive charged surface: 300.883	Negative charged surface: 285.616	Volume: 302.875
Hydrophobic surface: 468.64	Hydrophilic surface: 117.859

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.