MMsINC Database Search


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MMsINC code: MMs03470809

Type: Tautomer
Formula: C₁₇H₁₂FN₃O₃

SMILES:

Fc1ccc(cc1)Cc1oc(cn1)/C(/O)=C\C(=O)c1ncccn1

InChI:

InChI=1/C17H12FN3O3/c18-12-4-2-11(3-5-12)8-16-21-10-15(24-16)13(22)9-14(23)17-19-6-1-7-20-17/h1-7,9-10,22H,8H2/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1459 kcal/mol

Physical Properties
Molecular Weight: 325.299 g/mol	logS: -3.26945	SlogP: 2.97627	Reactive groups: 1

Topological Properties
Globularity: 0.0895884	Sterimol/B1: 2.61478	Sterimol/B2: 3.90417	Sterimol/B3: 3.99597
Sterimol/B4: 6.85352	Sterimol/L: 16.6156

Surface and Volume Properties
Accessible surface: 565.265	Positive charged surface: 362.692	Negative charged surface: 202.573	Volume: 286
Hydrophobic surface: 451.813	Hydrophilic surface: 113.452

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs03470805
PUBCHEM-ZINC05975135