MMsINC Database Search


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MMsINC code: MMs01745522

Type: Neutral
Formula: C₁₈H₁₃FN₄O

SMILES:

Fc1cc(ccc1)\C=N\N1C=Nc2c([nH]c3c2cc(cc3)C)C1=O

InChI:

InChI=1/C18H13FN4O/c1-11-5-6-15-14(7-11)16-17(22-15)18(24)23(10-20-16)21-9-12-3-2-4-13(19)8-12/h2-10,22H,1H3/b21-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7166 kcal/mol

Physical Properties
Molecular Weight: 320.327 g/mol	logS: -5.2006	SlogP: 3.76512	Reactive groups: 0

Topological Properties
Globularity: 0.00210435	Sterimol/B1: 2.16289	Sterimol/B2: 2.39298	Sterimol/B3: 2.50999
Sterimol/B4: 5.94692	Sterimol/L: 18.8494

Surface and Volume Properties
Accessible surface: 559.268	Positive charged surface: 300.772	Negative charged surface: 252.868	Volume: 290.5
Hydrophobic surface: 424.997	Hydrophilic surface: 134.271

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.