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MMsINC code: MMs00290626

Type: Ionized
Formula: C₁₇H₁₅FN₅O-

SMILES:

Fc1ccc(cc1)CC(C(=O)Nc1ccc(cc1)C)c1nnn[n-]1

InChI:

InChI=1/C17H16FN5O/c1-11-2-8-14(9-3-11)19-17(24)15(16-20-22-23-21-16)10-12-4-6-13(18)7-5-12/h2-9,15H,10H2,1H3,(H2,19,20,21,22,23,24)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7542 kcal/mol

Physical Properties
Molecular Weight: 324.339 g/mol	logS: -3.69596	SlogP: 2.24129	Reactive groups: 0

Topological Properties
Globularity: 0.0513858	Sterimol/B1: 3.34287	Sterimol/B2: 3.42237	Sterimol/B3: 3.59567
Sterimol/B4: 5.86806	Sterimol/L: 17.8537

Surface and Volume Properties
Accessible surface: 571.756	Positive charged surface: 258.796	Negative charged surface: 312.959	Volume: 300
Hydrophobic surface: 445.184	Hydrophilic surface: 126.572

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:

MMs00290625
ASINEX-ZINC03863263