MMsINC Database Search


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MMsINC code: MMs01554849

Type: Tautomer
Formula: C₁₅H₁₄FN₄O₃+

SMILES:

Fc1ccc(cc1)C(=O)Cn1c2c([nH+]c1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C15H13FN4O3/c1-18-13-12(14(22)19(2)15(18)23)20(8-17-13)7-11(21)9-3-5-10(16)6-4-9/h3-6,8H,7H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5921 kcal/mol

Physical Properties
Molecular Weight: 317.3 g/mol	logS: -3.05817	SlogP: 1.2324	Reactive groups: 0

Topological Properties
Globularity: 0.0813461	Sterimol/B1: 3.41827	Sterimol/B2: 3.57272	Sterimol/B3: 4.01832
Sterimol/B4: 6.4256	Sterimol/L: 15.5854

Surface and Volume Properties
Accessible surface: 525.492	Positive charged surface: 358.162	Negative charged surface: 167.33	Volume: 279.75
Hydrophobic surface: 376.745	Hydrophilic surface: 148.747

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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

search links for this molecule:

Parent related molecule:

MMs01554848
ENAMINE-ZINC04829869