MMsINC Database Search


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MMsINC code: MMs03795511

Type: Ionized
Formula: C₁₆H₁₃FN₅O-

SMILES:

Fc1ccccc1NC(=O)C(Cc1ccccc1)c1nnn[n-]1

InChI:

InChI=1/C16H14FN5O/c17-13-8-4-5-9-14(13)18-16(23)12(15-19-21-22-20-15)10-11-6-2-1-3-7-11/h1-9,12H,10H2,(H2,18,19,20,21,22,23)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1835 kcal/mol

Physical Properties
Molecular Weight: 310.312 g/mol	logS: -3.22204	SlogP: 1.93287	Reactive groups: 0

Topological Properties
Globularity: 0.0753524	Sterimol/B1: 2.7541	Sterimol/B2: 3.4318	Sterimol/B3: 4.33508
Sterimol/B4: 5.8549	Sterimol/L: 16.6508

Surface and Volume Properties
Accessible surface: 531.786	Positive charged surface: 234.528	Negative charged surface: 297.258	Volume: 281.375
Hydrophobic surface: 408.136	Hydrophilic surface: 123.65

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs03795510
PUBCHEM-ZINC06557631