MMsINC Database Search


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MMsINC code: MMs03795536

Type: Ionized
Formula: C₁₆H₁₃FN₅O-

SMILES:

Fc1ccc(cc1)CC(C(=O)Nc1ccccc1)c1nnn[n-]1

InChI:

InChI=1/C16H14FN5O/c17-12-8-6-11(7-9-12)10-14(15-19-21-22-20-15)16(23)18-13-4-2-1-3-5-13/h1-9,14H,10H2,(H2,18,19,20,21,22,23)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3491 kcal/mol

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

Topological Properties
Globularity: 0.0657285	Sterimol/B1: 3.277	Sterimol/B2: 3.3409	Sterimol/B3: 3.67693
Sterimol/B4: 5.88633	Sterimol/L: 16.9376

Surface and Volume Properties
Accessible surface: 536.686	Positive charged surface: 230.418	Negative charged surface: 306.268	Volume: 283.125
Hydrophobic surface: 409.816	Hydrophilic surface: 126.87

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

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Parent related molecule:

MMs03795535
PUBCHEM-ZINC06557667