MMsINC Database Search


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MMsINC code: MMs00875145

Type: Tautomer
Formula: C₁₇H₁₁FN₄

SMILES:

Fc1ccc(cc1)-c1nc(N)c(C#N)c(c1)-c1ccncc1

InChI:

InChI=1/C17H11FN4/c18-13-3-1-12(2-4-13)16-9-14(11-5-7-21-8-6-11)15(10-19)17(20)22-16/h1-9H,(H2,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5148 kcal/mol

Physical Properties
Molecular Weight: 290.301 g/mol	logS: -4.36821	SlogP: 3.40358	Reactive groups: 0

Topological Properties
Globularity: 0.035438	Sterimol/B1: 3.03426	Sterimol/B2: 3.03969	Sterimol/B3: 5.01409
Sterimol/B4: 5.53662	Sterimol/L: 14.6763

Surface and Volume Properties
Accessible surface: 505.985	Positive charged surface: 288.116	Negative charged surface: 208.39	Volume: 268.875
Hydrophobic surface: 354.959	Hydrophilic surface: 151.026

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00875144
CHEMDIV-ZINC02404950